Molecule SMILES: CC12CCC1NC(=O)C2
Rotational constants A, B, C (GHz): 2.80637, 1.44912, 1.19292
Dipole moment mu (Debye): 3.8125
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1109.7102
Zero-point vibrational energy (Hartree): 0.172604
Internal energy at 0 K (Hartree): -403.197516
Internal energy at 298.15 K (Hartree): -403.18936
Enthalpy at 298.15 K (Hartree): -403.188415
Free energy at 298.15 K (Hartree): -403.230125
Heat capacity at 298.15 K (cal/mol K): 32.258
Atomization energy at 0 K (kcal/mol): -1956.992865521
Atomization energy at 298.15 K (kcal/mol): -1969.6503495601
Atomization enthalpy at 298.15 K (kcal/mol): -1980.911626074
Atomization free energy at 298.15 K (kcal/mol): -1821.2068205201