Molecule SMILES: CC12CC(=O)CCC1N2
Rotational constants A, B, C (GHz): 2.59625, 1.4741, 1.16205
Dipole moment mu (Debye): 2.7644
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1130.5568
Zero-point vibrational energy (Hartree): 0.172171
Internal energy at 0 K (Hartree): -403.164688
Internal energy at 298.15 K (Hartree): -403.156284
Enthalpy at 298.15 K (Hartree): -403.15534
Free energy at 298.15 K (Hartree): -403.197719
Heat capacity at 298.15 K (cal/mol K): 32.526
Atomization energy at 0 K (kcal/mol): -1936.3930000691
Atomization energy at 298.15 K (kcal/mol): -1948.8948618761
Atomization enthalpy at 298.15 K (kcal/mol): -1960.156765899
Atomization free energy at 298.15 K (kcal/mol): -1800.871763866