Molecule SMILES: CC12CC3N1C2CC3=O
Rotational constants A, B, C (GHz): 4.02086, 1.37483, 1.21595
Dipole moment mu (Debye): 3.0747
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1050.8788
Zero-point vibrational energy (Hartree): 0.148549
Internal energy at 0 K (Hartree): -401.943221
Internal energy at 298.15 K (Hartree): -401.93573
Enthalpy at 298.15 K (Hartree): -401.934786
Free energy at 298.15 K (Hartree): -401.974963
Heat capacity at 298.15 K (cal/mol K): 29.641
Atomization energy at 0 K (kcal/mol): -1797.76308428
Atomization energy at 298.15 K (kcal/mol): -1809.060756316
Atomization enthalpy at 298.15 K (kcal/mol): -1819.136668329
Atomization free energy at 298.15 K (kcal/mol): -1674.803950748