Molecule SMILES: O=CC1C2N1CC21CN1
Rotational constants A, B, C (GHz): 4.37121, 0.96624, 0.88897
Dipole moment mu (Debye): 2.5391
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1300.5156
Zero-point vibrational energy (Hartree): 0.135599
Internal energy at 0 K (Hartree): -417.931551
Internal energy at 298.15 K (Hartree): -417.923674
Enthalpy at 298.15 K (Hartree): -417.92273
Free energy at 298.15 K (Hartree): -417.96427
Heat capacity at 298.15 K (cal/mol K): 29.746
Atomization energy at 0 K (kcal/mol): -1641.8358829061
Atomization energy at 298.15 K (kcal/mol): -1652.002156215
Atomization enthalpy at 298.15 K (kcal/mol): -1661.485072223
Atomization free energy at 298.15 K (kcal/mol): -1525.867199634