Molecule SMILES: CC12CC1N(C=N)C2=O
Rotational constants A, B, C (GHz): 3.26908, 1.31352, 1.0404
Dipole moment mu (Debye): 5.3082
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1162.375
Zero-point vibrational energy (Hartree): 0.135257
Internal energy at 0 K (Hartree): -418.003219
Internal energy at 298.15 K (Hartree): -417.994569
Enthalpy at 298.15 K (Hartree): -417.993624
Free energy at 298.15 K (Hartree): -418.036779
Heat capacity at 298.15 K (cal/mol K): 31.423
Atomization energy at 0 K (kcal/mol): -1686.808197918
Atomization energy at 298.15 K (kcal/mol): -1696.4894067701
Atomization enthalpy at 298.15 K (kcal/mol): -1705.9716952691
Atomization free energy at 298.15 K (kcal/mol): -1571.3672497151