Molecule SMILES: CC1CC2=C(NC=C2)O1
Rotational constants A, B, C (GHz): 4.35127, 1.27289, 1.03205
Dipole moment mu (Debye): 0.7341
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.169
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1157.8401
Zero-point vibrational energy (Hartree): 0.149869
Internal energy at 0 K (Hartree): -401.981697
Internal energy at 298.15 K (Hartree): -401.97391
Enthalpy at 298.15 K (Hartree): -401.972966
Free energy at 298.15 K (Hartree): -402.014128
Heat capacity at 298.15 K (cal/mol K): 30.401
Atomization energy at 0 K (kcal/mol): -1821.907120564
Atomization energy at 298.15 K (kcal/mol): -1833.019049936
Atomization enthalpy at 298.15 K (kcal/mol): -1843.094961949
Atomization free energy at 298.15 K (kcal/mol): -1699.3803407331