Molecule SMILES: CCC12CC1N(C2)C=O
Rotational constants A, B, C (GHz): 4.17151, 0.92968, 0.84603
Dipole moment mu (Debye): 4.3253
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1417.2653
Zero-point vibrational energy (Hartree): 0.170524
Internal energy at 0 K (Hartree): -403.141178
Internal energy at 298.15 K (Hartree): -403.132178
Enthalpy at 298.15 K (Hartree): -403.131234
Free energy at 298.15 K (Hartree): -403.175384
Heat capacity at 298.15 K (cal/mol K): 33.286
Atomization energy at 0 K (kcal/mol): -1921.6402634791
Atomization energy at 298.15 K (kcal/mol): -1933.7681299221
Atomization enthalpy at 298.15 K (kcal/mol): -1945.030033945
Atomization free energy at 298.15 K (kcal/mol): -1786.8563503511