Molecule SMILES: CC1(O)C2N3CC3C12C
Rotational constants A, B, C (GHz): 2.40862, 1.71329, 1.30325
Dipole moment mu (Debye): 1.4811
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1060.172
Zero-point vibrational energy (Hartree): 0.168968
Internal energy at 0 K (Hartree): -403.04944
Internal energy at 298.15 K (Hartree): -403.040544
Enthalpy at 298.15 K (Hartree): -403.0396
Free energy at 298.15 K (Hartree): -403.082123
Heat capacity at 298.15 K (cal/mol K): 35.104
Atomization energy at 0 K (kcal/mol): -1864.073842837
Atomization energy at 298.15 K (kcal/mol): -1876.266970216
Atomization enthalpy at 298.15 K (kcal/mol): -1887.528874239
Atomization free energy at 298.15 K (kcal/mol): -1728.334233502