Molecule SMILES: CC1C2C3CN3CC12O
Rotational constants A, B, C (GHz): 2.33625, 1.7341, 1.3316
Dipole moment mu (Debye): 2.5435
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1046.5746
Zero-point vibrational energy (Hartree): 0.171704
Internal energy at 0 K (Hartree): -403.09848
Internal energy at 298.15 K (Hartree): -403.090264
Enthalpy at 298.15 K (Hartree): -403.08932
Free energy at 298.15 K (Hartree): -403.130662
Heat capacity at 298.15 K (cal/mol K): 32.894
Atomization energy at 0 K (kcal/mol): -1894.846884197
Atomization energy at 298.15 K (kcal/mol): -1907.4667176961
Atomization enthalpy at 298.15 K (kcal/mol): -1918.728621719
Atomization free energy at 298.15 K (kcal/mol): -1758.792892853