Molecule SMILES: O=CC12CN1C1CC21
Rotational constants A, B, C (GHz): 5.3375, 1.66649, 1.50626
Dipole moment mu (Debye): 3.7928
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 840.9032
Zero-point vibrational energy (Hartree): 0.118303
Internal energy at 0 K (Hartree): -362.57695
Internal energy at 298.15 K (Hartree): -362.57027
Enthalpy at 298.15 K (Hartree): -362.569326
Free energy at 298.15 K (Hartree): -362.60773
Heat capacity at 298.15 K (cal/mol K): 25.72
Atomization energy at 0 K (kcal/mol): -1472.1154062031
Atomization energy at 298.15 K (kcal/mol): -1481.2557022971
Atomization enthalpy at 298.15 K (kcal/mol): -1489.553253804
Atomization free energy at 298.15 K (kcal/mol): -1371.05068919