Molecule SMILES: CC12NC1CC1CC21O
Rotational constants A, B, C (GHz): 2.16967, 2.04227, 1.36628
Dipole moment mu (Debye): 1.314
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1016.991
Zero-point vibrational energy (Hartree): 0.171619
Internal energy at 0 K (Hartree): -403.119132
Internal energy at 298.15 K (Hartree): -403.111014
Enthalpy at 298.15 K (Hartree): -403.11007
Free energy at 298.15 K (Hartree): -403.150975
Heat capacity at 298.15 K (cal/mol K): 33.287
Atomization energy at 0 K (kcal/mol): -1907.806200065
Atomization energy at 298.15 K (kcal/mol): -1920.4875294461
Atomization enthalpy at 298.15 K (kcal/mol): -1931.749433469
Atomization free energy at 298.15 K (kcal/mol): -1771.5394831701