Molecule SMILES: N=C1OC2CC1C=C2
Rotational constants A, B, C (GHz): 3.87162, 2.26632, 2.07529
Dipole moment mu (Debye): 2.989
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 715.0432
Zero-point vibrational energy (Hartree): 0.122299
Internal energy at 0 K (Hartree): -362.673146
Internal energy at 298.15 K (Hartree): -362.667516
Enthalpy at 298.15 K (Hartree): -362.666572
Free energy at 298.15 K (Hartree): -362.702635
Heat capacity at 298.15 K (cal/mol K): 23.367
Atomization energy at 0 K (kcal/mol): -1532.479261967
Atomization energy at 298.15 K (kcal/mol): -1542.278442511
Atomization enthalpy at 298.15 K (kcal/mol): -1550.575994018
Atomization free energy at 298.15 K (kcal/mol): -1430.604430835