Molecule SMILES: CC12CC3C(=O)N1C23C
Rotational constants A, B, C (GHz): 2.48888, 1.63467, 1.38223
Dipole moment mu (Debye): 4.5057
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1030.4511
Zero-point vibrational energy (Hartree): 0.146612
Internal energy at 0 K (Hartree): -401.926868
Internal energy at 298.15 K (Hartree): -401.918573
Enthalpy at 298.15 K (Hartree): -401.917629
Free energy at 298.15 K (Hartree): -401.959367
Heat capacity at 298.15 K (cal/mol K): 31.75
Atomization energy at 0 K (kcal/mol): -1787.5014296031
Atomization energy at 298.15 K (kcal/mol): -1798.294584403
Atomization enthalpy at 298.15 K (kcal/mol): -1808.370496416
Atomization free energy at 298.15 K (kcal/mol): -1665.0173203841