Molecule SMILES: O=C1C=C2CC3CN1C23
Rotational constants A, B, C (GHz): 3.62483, 1.76496, 1.43364
Dipole moment mu (Debye): 4.7887
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 895.0738
Zero-point vibrational energy (Hartree): 0.126398
Internal energy at 0 K (Hartree): -400.69644
Internal energy at 298.15 K (Hartree): -400.690121
Enthalpy at 298.15 K (Hartree): -400.689177
Free energy at 298.15 K (Hartree): -400.726973
Heat capacity at 298.15 K (cal/mol K): 25.943
Atomization energy at 0 K (kcal/mol): -1643.2484056651
Atomization energy at 298.15 K (kcal/mol): -1653.504412761
Atomization enthalpy at 298.15 K (kcal/mol): -1662.394332764
Atomization free energy at 298.15 K (kcal/mol): -1532.901575524