Molecule SMILES: OC1C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 4.60428, 2.19752, 2.1538
Dipole moment mu (Debye): 0.4408
Isotropic polarizability alpha (Bohr^3): 61.47
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 684.4927
Zero-point vibrational energy (Hartree): 0.121145
Internal energy at 0 K (Hartree): -362.568277
Internal energy at 298.15 K (Hartree): -362.562735
Enthalpy at 298.15 K (Hartree): -362.56179
Free energy at 298.15 K (Hartree): -362.597633
Heat capacity at 298.15 K (cal/mol K): 23.04
Atomization energy at 0 K (kcal/mol): -1466.6730206461
Atomization energy at 298.15 K (kcal/mol): -1476.527421982
Atomization enthalpy at 298.15 K (kcal/mol): -1484.8243459799
Atomization free energy at 298.15 K (kcal/mol): -1364.714730817