Molecule SMILES: CC12CC1C1CC(=O)N21
Rotational constants A, B, C (GHz): 2.84199, 1.63715, 1.3454
Dipole moment mu (Debye): 3.5521
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1009.4062
Zero-point vibrational energy (Hartree): 0.147689
Internal energy at 0 K (Hartree): -401.918357
Internal energy at 298.15 K (Hartree): -401.910691
Enthalpy at 298.15 K (Hartree): -401.909747
Free energy at 298.15 K (Hartree): -401.950244
Heat capacity at 298.15 K (cal/mol K): 30.272
Atomization energy at 0 K (kcal/mol): -1782.1607005041
Atomization energy at 298.15 K (kcal/mol): -1793.3485584651
Atomization enthalpy at 298.15 K (kcal/mol): -1803.424470478
Atomization free energy at 298.15 K (kcal/mol): -1659.2925557771