Molecule SMILES: N=C1OC2CC12
Rotational constants A, B, C (GHz): 8.93185, 3.58847, 2.97765
Dipole moment mu (Debye): 2.6904
Isotropic polarizability alpha (Bohr^3): 47.76
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 453.9067
Zero-point vibrational energy (Hartree): 0.085607
Internal energy at 0 K (Hartree): -285.255563
Internal energy at 298.15 K (Hartree): -285.250809
Enthalpy at 298.15 K (Hartree): -285.249865
Free energy at 298.15 K (Hartree): -285.283461
Heat capacity at 298.15 K (cal/mol K): 17.951
Atomization energy at 0 K (kcal/mol): -1078.48089303
Atomization energy at 298.15 K (kcal/mol): -1085.274305464
Atomization enthalpy at 298.15 K (kcal/mol): -1091.201127969
Atomization free energy at 298.15 K (kcal/mol): -1007.232893661