Molecule SMILES: CC1=C2CCC2OC1=N
Rotational constants A, B, C (GHz): 2.80434, 1.61793, 1.1054
Dipole moment mu (Debye): 3.3748
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1102.8257
Zero-point vibrational energy (Hartree): 0.148574
Internal energy at 0 K (Hartree): -401.952341
Internal energy at 298.15 K (Hartree): -401.944381
Enthalpy at 298.15 K (Hartree): -401.943437
Free energy at 298.15 K (Hartree): -401.984867
Heat capacity at 298.15 K (cal/mol K): 30.459
Atomization energy at 0 K (kcal/mol): -1803.4859663601
Atomization energy at 298.15 K (kcal/mol): -1814.4893366751
Atomization enthalpy at 298.15 K (kcal/mol): -1824.565248688
Atomization free energy at 298.15 K (kcal/mol): -1681.0187998841