Molecule SMILES: CC12CC1C1NC1C2=O
Rotational constants A, B, C (GHz): 2.57542, 1.87855, 1.29745
Dipole moment mu (Debye): 3.3323
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 999.1262
Zero-point vibrational energy (Hartree): 0.148669
Internal energy at 0 K (Hartree): -401.935186
Internal energy at 298.15 K (Hartree): -401.927511
Enthalpy at 298.15 K (Hartree): -401.926567
Free energy at 298.15 K (Hartree): -401.967051
Heat capacity at 298.15 K (cal/mol K): 30.393
Atomization energy at 0 K (kcal/mol): -1792.721049465
Atomization energy at 298.15 K (kcal/mol): -1803.903259845
Atomization enthalpy at 298.15 K (kcal/mol): -1813.979171858
Atomization free energy at 298.15 K (kcal/mol): -1669.8390995401