Molecule SMILES: CC1CC11CC(=N)O1
Rotational constants A, B, C (GHz): 5.07644, 1.33367, 1.23192
Dipole moment mu (Debye): 2.8482
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1026.9304
Zero-point vibrational energy (Hartree): 0.141517
Internal energy at 0 K (Hartree): -363.851064
Internal energy at 298.15 K (Hartree): -363.843371
Enthalpy at 298.15 K (Hartree): -363.842427
Free energy at 298.15 K (Hartree): -363.883002
Heat capacity at 298.15 K (cal/mol K): 29.147
Atomization energy at 0 K (kcal/mol): -1643.7817883151
Atomization energy at 298.15 K (kcal/mol): -1654.0635232801
Atomization enthalpy at 298.15 K (kcal/mol): -1663.547066797
Atomization free energy at 298.15 K (kcal/mol): -1530.0727649521