Molecule SMILES: CC12CN1C(=O)NC=C2
Rotational constants A, B, C (GHz): 2.78902, 1.67189, 1.21925
Dipole moment mu (Debye): 3.9725
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1030.5569
Zero-point vibrational energy (Hartree): 0.137196
Internal energy at 0 K (Hartree): -418.034582
Internal energy at 298.15 K (Hartree): -418.026719
Enthalpy at 298.15 K (Hartree): -418.025775
Free energy at 298.15 K (Hartree): -418.066888
Heat capacity at 298.15 K (cal/mol K): 30.464
Atomization energy at 0 K (kcal/mol): -1706.488762685
Atomization energy at 298.15 K (kcal/mol): -1716.6638211201
Atomization enthalpy at 298.15 K (kcal/mol): -1726.146737128
Atomization free energy at 298.15 K (kcal/mol): -1590.260918196