Molecule SMILES: N=C1OC2C=CCC12
Rotational constants A, B, C (GHz): 4.05155, 2.07406, 1.63527
Dipole moment mu (Debye): 2.7493
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 791.873
Zero-point vibrational energy (Hartree): 0.121326
Internal energy at 0 K (Hartree): -362.67391
Internal energy at 298.15 K (Hartree): -362.667757
Enthalpy at 298.15 K (Hartree): -362.666813
Free energy at 298.15 K (Hartree): -362.704252
Heat capacity at 298.15 K (cal/mol K): 24.09
Atomization energy at 0 K (kcal/mol): -1532.958678843
Atomization energy at 298.15 K (kcal/mol): -1542.42967218
Atomization enthalpy at 298.15 K (kcal/mol): -1550.727223687
Atomization free energy at 298.15 K (kcal/mol): -1431.619112888