Molecule SMILES: O=C1C2C3CCC1N23
Rotational constants A, B, C (GHz): 3.74486, 2.3028, 1.91882
Dipole moment mu (Debye): 2.9351
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 731.8546
Zero-point vibrational energy (Hartree): 0.121319
Internal energy at 0 K (Hartree): -362.652205
Internal energy at 298.15 K (Hartree): -362.646305
Enthalpy at 298.15 K (Hartree): -362.645361
Free energy at 298.15 K (Hartree): -362.68214
Heat capacity at 298.15 K (cal/mol K): 23.398
Atomization energy at 0 K (kcal/mol): -1519.338595998
Atomization energy at 298.15 K (kcal/mol): -1528.968349112
Atomization enthalpy at 298.15 K (kcal/mol): -1537.265900619
Atomization free energy at 298.15 K (kcal/mol): -1417.7436338801