Molecule SMILES: CN1CC1C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.56063, 1.24205, 1.14425
Dipole moment mu (Debye): 1.535
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1193.5534
Zero-point vibrational energy (Hartree): 0.16932
Internal energy at 0 K (Hartree): -403.107689
Internal energy at 298.15 K (Hartree): -403.098429
Enthalpy at 298.15 K (Hartree): -403.097485
Free energy at 298.15 K (Hartree): -403.142496
Heat capacity at 298.15 K (cal/mol K): 34.27
Atomization energy at 0 K (kcal/mol): -1900.625614578
Atomization energy at 298.15 K (kcal/mol): -1912.5903286811
Atomization enthalpy at 298.15 K (kcal/mol): -1923.852232704
Atomization free energy at 298.15 K (kcal/mol): -1766.218834359