Molecule SMILES: N=C1OCC=CC=C1
Rotational constants A, B, C (GHz): 3.7747, 2.04827, 1.40553
Dipole moment mu (Debye): 3.2326
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 854.9517
Zero-point vibrational energy (Hartree): 0.121262
Internal energy at 0 K (Hartree): -362.676969
Internal energy at 298.15 K (Hartree): -362.67038
Enthalpy at 298.15 K (Hartree): -362.669435
Free energy at 298.15 K (Hartree): -362.707738
Heat capacity at 298.15 K (cal/mol K): 25.389
Atomization energy at 0 K (kcal/mol): -1534.878228874
Atomization energy at 298.15 K (kcal/mol): -1544.075628287
Atomization enthalpy at 298.15 K (kcal/mol): -1552.372552285
Atomization free energy at 298.15 K (kcal/mol): -1433.806609262