Molecule SMILES: O=C1C2C3C2N2CC1C32
Rotational constants A, B, C (GHz): 3.09474, 2.08352, 1.64058
Dipole moment mu (Debye): 2.2256
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 831.4891
Zero-point vibrational energy (Hartree): 0.127318
Internal energy at 0 K (Hartree): -400.705924
Internal energy at 298.15 K (Hartree): -400.700073
Enthalpy at 298.15 K (Hartree): -400.699129
Free energy at 298.15 K (Hartree): -400.735956
Heat capacity at 298.15 K (cal/mol K): 24.772
Atomization energy at 0 K (kcal/mol): -1649.199701021
Atomization energy at 298.15 K (kcal/mol): -1659.749382329
Atomization enthalpy at 298.15 K (kcal/mol): -1668.639302332
Atomization free energy at 298.15 K (kcal/mol): -1538.5384888711