Molecule SMILES: N=C1OC2C3CC1C23
Rotational constants A, B, C (GHz): 4.3579, 2.26911, 1.88686
Dipole moment mu (Debye): 3.0649
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 724.4436
Zero-point vibrational energy (Hartree): 0.121872
Internal energy at 0 K (Hartree): -362.643645
Internal energy at 298.15 K (Hartree): -362.638025
Enthalpy at 298.15 K (Hartree): -362.637081
Free energy at 298.15 K (Hartree): -362.673179
Heat capacity at 298.15 K (cal/mol K): 23.106
Atomization energy at 0 K (kcal/mol): -1513.967118958
Atomization energy at 298.15 K (kcal/mol): -1523.772574592
Atomization enthalpy at 298.15 K (kcal/mol): -1532.070126099
Atomization free energy at 298.15 K (kcal/mol): -1412.120525731