Molecule SMILES: CC12CC1CN(C2)C=O
Rotational constants A, B, C (GHz): 3.93514, 1.09943, 0.98898
Dipole moment mu (Debye): 4.2277
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1251.9459
Zero-point vibrational energy (Hartree): 0.17216
Internal energy at 0 K (Hartree): -403.180818
Internal energy at 298.15 K (Hartree): -403.172347
Enthalpy at 298.15 K (Hartree): -403.171403
Free energy at 298.15 K (Hartree): -403.21401
Heat capacity at 298.15 K (cal/mol K): 32.322
Atomization energy at 0 K (kcal/mol): -1946.514720239
Atomization energy at 298.15 K (kcal/mol): -1958.9745389431
Atomization enthalpy at 298.15 K (kcal/mol): -1970.236442966
Atomization free energy at 298.15 K (kcal/mol): -1811.094512985