Molecule SMILES: N1C2C1C1OC2C=C1
Rotational constants A, B, C (GHz): 3.63569, 2.62803, 2.5481
Dipole moment mu (Debye): 1.7019
Isotropic polarizability alpha (Bohr^3): 62.6
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 647.9619
Zero-point vibrational energy (Hartree): 0.121862
Internal energy at 0 K (Hartree): -362.605399
Internal energy at 298.15 K (Hartree): -362.600111
Enthalpy at 298.15 K (Hartree): -362.599167
Free energy at 298.15 K (Hartree): -362.634365
Heat capacity at 298.15 K (cal/mol K): 22.764
Atomization energy at 0 K (kcal/mol): -1489.967409744
Atomization energy at 298.15 K (kcal/mol): -1499.9811983661
Atomization enthalpy at 298.15 K (kcal/mol): -1508.278749873
Atomization free energy at 298.15 K (kcal/mol): -1387.764391405