Molecule SMILES: N=C1CC(O1)C1CC1
Rotational constants A, B, C (GHz): 6.61295, 1.15697, 1.05299
Dipole moment mu (Debye): 3.0677
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1120.5977
Zero-point vibrational energy (Hartree): 0.142821
Internal energy at 0 K (Hartree): -363.851576
Internal energy at 298.15 K (Hartree): -363.844164
Enthalpy at 298.15 K (Hartree): -363.84322
Free energy at 298.15 K (Hartree): -363.883791
Heat capacity at 298.15 K (cal/mol K): 27.813
Atomization energy at 0 K (kcal/mol): -1644.103072923
Atomization energy at 298.15 K (kcal/mol): -1654.561137917
Atomization enthalpy at 298.15 K (kcal/mol): -1664.044681434
Atomization free energy at 298.15 K (kcal/mol): -1530.567869553