Molecule SMILES: CCC12OC=NC1C2C
Rotational constants A, B, C (GHz): 2.57087, 1.45671, 1.23957
Dipole moment mu (Debye): 1.7917
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1128.4075
Zero-point vibrational energy (Hartree): 0.170957
Internal energy at 0 K (Hartree): -403.156754
Internal energy at 298.15 K (Hartree): -403.147897
Enthalpy at 298.15 K (Hartree): -403.146953
Free energy at 298.15 K (Hartree): -403.190335
Heat capacity at 298.15 K (cal/mol K): 33.134
Atomization energy at 0 K (kcal/mol): -1931.414343663
Atomization energy at 298.15 K (kcal/mol): -1943.631943893
Atomization enthalpy at 298.15 K (kcal/mol): -1954.893847916
Atomization free energy at 298.15 K (kcal/mol): -1796.23823741