Molecule SMILES: O=C1C2CC3CN1C23
Rotational constants A, B, C (GHz): 3.76188, 2.49224, 2.05942
Dipole moment mu (Debye): 4.0337
Isotropic polarizability alpha (Bohr^3): 63.95
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 698.1425
Zero-point vibrational energy (Hartree): 0.121394
Internal energy at 0 K (Hartree): -362.628396
Internal energy at 298.15 K (Hartree): -362.62271
Enthalpy at 298.15 K (Hartree): -362.621766
Free energy at 298.15 K (Hartree): -362.658013
Heat capacity at 298.15 K (cal/mol K): 22.889
Atomization energy at 0 K (kcal/mol): -1504.3982342171
Atomization energy at 298.15 K (kcal/mol): -1514.162274257
Atomization enthalpy at 298.15 K (kcal/mol): -1522.459825764
Atomization free energy at 298.15 K (kcal/mol): -1402.6037242371