Molecule SMILES: N=C1OC23CCC2CC13
Rotational constants A, B, C (GHz): 3.74715, 1.45638, 1.20872
Dipole moment mu (Debye): 2.9188
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1043.4615
Zero-point vibrational energy (Hartree): 0.14926
Internal energy at 0 K (Hartree): -401.917427
Internal energy at 298.15 K (Hartree): -401.91031
Enthalpy at 298.15 K (Hartree): -401.909365
Free energy at 298.15 K (Hartree): -401.948897
Heat capacity at 298.15 K (cal/mol K): 28.745
Atomization energy at 0 K (kcal/mol): -1781.577117134
Atomization energy at 298.15 K (kcal/mol): -1793.109477536
Atomization enthalpy at 298.15 K (kcal/mol): -1803.18476204
Atomization free energy at 298.15 K (kcal/mol): -1658.447301154