Molecule SMILES: N=C1OC2C1CC21CC1
Rotational constants A, B, C (GHz): 3.98413, 1.24329, 1.14836
Dipole moment mu (Debye): 2.843
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1112.3785
Zero-point vibrational energy (Hartree): 0.148638
Internal energy at 0 K (Hartree): -401.917242
Internal energy at 298.15 K (Hartree): -401.909755
Enthalpy at 298.15 K (Hartree): -401.908811
Free energy at 298.15 K (Hartree): -401.949386
Heat capacity at 298.15 K (cal/mol K): 29.571
Atomization energy at 0 K (kcal/mol): -1781.461027969
Atomization energy at 298.15 K (kcal/mol): -1792.761210041
Atomization enthalpy at 298.15 K (kcal/mol): -1802.837122054
Atomization free energy at 298.15 K (kcal/mol): -1658.754153055