Molecule SMILES: N=C1OC2CCC2=C1
Rotational constants A, B, C (GHz): 5.51523, 1.73093, 1.43144
Dipole moment mu (Debye): 3.8214
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 854.939
Zero-point vibrational energy (Hartree): 0.120989
Internal energy at 0 K (Hartree): -362.654558
Internal energy at 298.15 K (Hartree): -362.648378
Enthalpy at 298.15 K (Hartree): -362.647433
Free energy at 298.15 K (Hartree): -362.684746
Heat capacity at 298.15 K (cal/mol K): 24.47
Atomization energy at 0 K (kcal/mol): -1520.815124675
Atomization energy at 298.15 K (kcal/mol): -1530.269175269
Atomization enthalpy at 298.15 K (kcal/mol): -1538.566099267
Atomization free energy at 298.15 K (kcal/mol): -1419.378922334