Molecule SMILES: O=C1C2C3CC1N23
Rotational constants A, B, C (GHz): 5.97513, 2.93734, 2.52108
Dipole moment mu (Debye): 2.971
Isotropic polarizability alpha (Bohr^3): 53.61
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 547.1379
Zero-point vibrational energy (Hartree): 0.091679
Internal energy at 0 K (Hartree): -323.329494
Internal energy at 298.15 K (Hartree): -323.324515
Enthalpy at 298.15 K (Hartree): -323.323571
Free energy at 298.15 K (Hartree): -323.358079
Heat capacity at 298.15 K (cal/mol K): 19.286
Atomization energy at 0 K (kcal/mol): -1221.0252099611
Atomization energy at 298.15 K (kcal/mol): -1228.566613123
Atomization enthalpy at 298.15 K (kcal/mol): -1235.085804124
Atomization free energy at 298.15 K (kcal/mol): -1141.08119087