Molecule SMILES: CN=C1OC=CC=C1
Rotational constants A, B, C (GHz): 5.04134, 1.66328, 1.26043
Dipole moment mu (Debye): 2.7414
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 935.0832
Zero-point vibrational energy (Hartree): 0.119738
Internal energy at 0 K (Hartree): -362.691122
Internal energy at 298.15 K (Hartree): -362.683953
Enthalpy at 298.15 K (Hartree): -362.683009
Free energy at 298.15 K (Hartree): -362.722807
Heat capacity at 298.15 K (cal/mol K): 26.286
Atomization energy at 0 K (kcal/mol): -1543.759363751
Atomization energy at 298.15 K (kcal/mol): -1552.592807944
Atomization enthalpy at 298.15 K (kcal/mol): -1560.890359451
Atomization free energy at 298.15 K (kcal/mol): -1443.262542383