Molecule SMILES: O=CN1C2C3CCC1C23
Rotational constants A, B, C (GHz): 3.0524, 1.63859, 1.41726
Dipole moment mu (Debye): 4.0013
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 964.4654
Zero-point vibrational energy (Hartree): 0.150167
Internal energy at 0 K (Hartree): -401.94581
Internal energy at 298.15 K (Hartree): -401.938799
Enthalpy at 298.15 K (Hartree): -401.937855
Free energy at 298.15 K (Hartree): -401.977318
Heat capacity at 298.15 K (cal/mol K): 27.885
Atomization energy at 0 K (kcal/mol): -1799.387705081
Atomization energy at 298.15 K (kcal/mol): -1810.986581437
Atomization enthalpy at 298.15 K (kcal/mol): -1821.06249345
Atomization free energy at 298.15 K (kcal/mol): -1676.281734443