Molecule SMILES: CC12CN3C1C2C3=O
Rotational constants A, B, C (GHz): 4.8522, 1.82257, 1.66456
Dipole moment mu (Debye): 4.5671
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 804.2879
Zero-point vibrational energy (Hartree): 0.119004
Internal energy at 0 K (Hartree): -362.616781
Internal energy at 298.15 K (Hartree): -362.610181
Enthalpy at 298.15 K (Hartree): -362.609237
Free energy at 298.15 K (Hartree): -362.647318
Heat capacity at 298.15 K (cal/mol K): 25.527
Atomization energy at 0 K (kcal/mol): -1497.109717182
Atomization energy at 298.15 K (kcal/mol): -1506.3002139961
Atomization enthalpy at 298.15 K (kcal/mol): -1514.597765503
Atomization free energy at 298.15 K (kcal/mol): -1395.892515482