Molecule SMILES: CC12CN(C1)C2CC=O
Rotational constants A, B, C (GHz): 2.9203, 1.14212, 0.96934
Dipole moment mu (Debye): 1.7317
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1274.4905
Zero-point vibrational energy (Hartree): 0.169971
Internal energy at 0 K (Hartree): -403.079783
Internal energy at 298.15 K (Hartree): -403.070914
Enthalpy at 298.15 K (Hartree): -403.06997
Free energy at 298.15 K (Hartree): -403.114649
Heat capacity at 298.15 K (cal/mol K): 32.874
Atomization energy at 0 K (kcal/mol): -1883.1143484241
Atomization energy at 298.15 K (kcal/mol): -1895.3244185461
Atomization enthalpy at 298.15 K (kcal/mol): -1906.586322569
Atomization free energy at 298.15 K (kcal/mol): -1748.744591236