Molecule SMILES: CC12CC3C1N(C2)C3=O
Rotational constants A, B, C (GHz): 3.6628, 1.51277, 1.34703
Dipole moment mu (Debye): 4.1994
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 991.1769
Zero-point vibrational energy (Hartree): 0.14875
Internal energy at 0 K (Hartree): -401.923599
Internal energy at 298.15 K (Hartree): -401.91632
Enthalpy at 298.15 K (Hartree): -401.915376
Free energy at 298.15 K (Hartree): -401.954991
Heat capacity at 298.15 K (cal/mol K): 29.123
Atomization energy at 0 K (kcal/mol): -1785.4501026821
Atomization energy at 298.15 K (kcal/mol): -1796.880806626
Atomization enthalpy at 298.15 K (kcal/mol): -1806.956718639
Atomization free energy at 298.15 K (kcal/mol): -1662.2713410001