Molecule SMILES: O=C1CC2NC12C1CN1
Rotational constants A, B, C (GHz): 2.84381, 1.51955, 1.16562
Dipole moment mu (Debye): 2.8912
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1066.0746
Zero-point vibrational energy (Hartree): 0.136507
Internal energy at 0 K (Hartree): -417.944971
Internal energy at 298.15 K (Hartree): -417.937077
Enthalpy at 298.15 K (Hartree): -417.936133
Free energy at 298.15 K (Hartree): -417.978012
Heat capacity at 298.15 K (cal/mol K): 29.733
Atomization energy at 0 K (kcal/mol): -1650.2570536861
Atomization energy at 298.15 K (kcal/mol): -1660.4126593421
Atomization enthalpy at 298.15 K (kcal/mol): -1669.89557535
Atomization free energy at 298.15 K (kcal/mol): -1534.490428312