Molecule SMILES: O=C1C2C3C1CCN23
Rotational constants A, B, C (GHz): 3.71713, 2.34127, 1.9532
Dipole moment mu (Debye): 2.5953
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 723.7746
Zero-point vibrational energy (Hartree): 0.12113
Internal energy at 0 K (Hartree): -362.644207
Internal energy at 298.15 K (Hartree): -362.638328
Enthalpy at 298.15 K (Hartree): -362.637384
Free energy at 298.15 K (Hartree): -362.674124
Heat capacity at 298.15 K (cal/mol K): 23.388
Atomization energy at 0 K (kcal/mol): -1514.319779016
Atomization energy at 298.15 K (kcal/mol): -1523.962709819
Atomization enthalpy at 298.15 K (kcal/mol): -1532.260261326
Atomization free energy at 298.15 K (kcal/mol): -1412.7135217361