Molecule SMILES: CC1CC1C1NC1C=O
Rotational constants A, B, C (GHz): 3.48356, 0.88214, 0.76352
Dipole moment mu (Debye): 3.4026
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1516.6383
Zero-point vibrational energy (Hartree): 0.169704
Internal energy at 0 K (Hartree): -403.117289
Internal energy at 298.15 K (Hartree): -403.107919
Enthalpy at 298.15 K (Hartree): -403.106975
Free energy at 298.15 K (Hartree): -403.152496
Heat capacity at 298.15 K (cal/mol K): 34.32
Atomization energy at 0 K (kcal/mol): -1906.6497009781
Atomization energy at 298.15 K (kcal/mol): -1918.545389091
Atomization enthalpy at 298.15 K (kcal/mol): -1929.807293114
Atomization free energy at 298.15 K (kcal/mol): -1772.4939243591