Molecule SMILES: CC12CC(C1)NCC2=O
Rotational constants A, B, C (GHz): 2.37306, 1.90822, 1.29193
Dipole moment mu (Debye): 2.5623
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1031.7698
Zero-point vibrational energy (Hartree): 0.172449
Internal energy at 0 K (Hartree): -403.158107
Internal energy at 298.15 K (Hartree): -403.149951
Enthalpy at 298.15 K (Hartree): -403.149007
Free energy at 298.15 K (Hartree): -403.19067
Heat capacity at 298.15 K (cal/mol K): 32.187
Atomization energy at 0 K (kcal/mol): -1932.26336334
Atomization energy at 298.15 K (kcal/mol): -1944.920847379
Atomization enthalpy at 298.15 K (kcal/mol): -1956.182751402
Atomization free energy at 298.15 K (kcal/mol): -1796.4484529251