Molecule SMILES: N=C1OCC11CCC=C1
Rotational constants A, B, C (GHz): 3.19849, 1.29475, 1.21002
Dipole moment mu (Debye): 2.6114
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1101.6123
Zero-point vibrational energy (Hartree): 0.149417
Internal energy at 0 K (Hartree): -401.960095
Internal energy at 298.15 K (Hartree): -401.952383
Enthalpy at 298.15 K (Hartree): -401.951439
Free energy at 298.15 K (Hartree): -401.99268
Heat capacity at 298.15 K (cal/mol K): 29.531
Atomization energy at 0 K (kcal/mol): -1808.351671146
Atomization energy at 298.15 K (kcal/mol): -1819.510663693
Atomization enthalpy at 298.15 K (kcal/mol): -1829.586575706
Atomization free energy at 298.15 K (kcal/mol): -1685.921527701