Molecule SMILES: CC12CN1C1CC2C1O
Rotational constants A, B, C (GHz): 2.34417, 2.05937, 1.53688
Dipole moment mu (Debye): 2.0052
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 955.8921
Zero-point vibrational energy (Hartree): 0.172935
Internal energy at 0 K (Hartree): -403.097492
Internal energy at 298.15 K (Hartree): -403.09011
Enthalpy at 298.15 K (Hartree): -403.089166
Free energy at 298.15 K (Hartree): -403.128607
Heat capacity at 298.15 K (cal/mol K): 31.324
Atomization energy at 0 K (kcal/mol): -1894.226905305
Atomization energy at 298.15 K (kcal/mol): -1907.37008131
Atomization enthalpy at 298.15 K (kcal/mol): -1918.631985333
Atomization free energy at 298.15 K (kcal/mol): -1757.503361858