Molecule SMILES: O=C1CC2C3C1CN23
Rotational constants A, B, C (GHz): 4.27464, 2.18803, 1.82721
Dipole moment mu (Debye): 1.3615
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 733.6893
Zero-point vibrational energy (Hartree): 0.121066
Internal energy at 0 K (Hartree): -362.638506
Internal energy at 298.15 K (Hartree): -362.632689
Enthalpy at 298.15 K (Hartree): -362.631745
Free energy at 298.15 K (Hartree): -362.668338
Heat capacity at 298.15 K (cal/mol K): 23.421
Atomization energy at 0 K (kcal/mol): -1510.7423502071
Atomization energy at 298.15 K (kcal/mol): -1520.424186568
Atomization enthalpy at 298.15 K (kcal/mol): -1528.721738075
Atomization free energy at 298.15 K (kcal/mol): -1409.082754662