Molecule SMILES: O=C1CC2NC1C21CN1
Rotational constants A, B, C (GHz): 2.99349, 1.53798, 1.37354
Dipole moment mu (Debye): 3.478
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 985.5637
Zero-point vibrational energy (Hartree): 0.138188
Internal energy at 0 K (Hartree): -417.959508
Internal energy at 298.15 K (Hartree): -417.952503
Enthalpy at 298.15 K (Hartree): -417.951558
Free energy at 298.15 K (Hartree): -417.990874
Heat capacity at 298.15 K (cal/mol K): 28.143
Atomization energy at 0 K (kcal/mol): -1659.3791520191
Atomization energy at 298.15 K (kcal/mol): -1670.092613176
Atomization enthalpy at 298.15 K (kcal/mol): -1679.574901675
Atomization free energy at 298.15 K (kcal/mol): -1542.56144907