Molecule SMILES: COC1C2CC2OC1=N
Rotational constants A, B, C (GHz): 2.65182, 1.61287, 1.1243
Dipole moment mu (Debye): 2.1703
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1096.0946
Zero-point vibrational energy (Hartree): 0.148018
Internal energy at 0 K (Hartree): -439.070714
Internal energy at 298.15 K (Hartree): -439.062545
Enthalpy at 298.15 K (Hartree): -439.061601
Free energy at 298.15 K (Hartree): -439.10381
Heat capacity at 298.15 K (cal/mol K): 30.771
Atomization energy at 0 K (kcal/mol): -1741.0902364541
Atomization energy at 298.15 K (kcal/mol): -1751.9618298791
Atomization enthalpy at 298.15 K (kcal/mol): -1762.037741892
Atomization free energy at 298.15 K (kcal/mol): -1618.724726436