Molecule SMILES: CC12CC1C(=O)NC2
Rotational constants A, B, C (GHz): 4.06388, 1.74521, 1.48119
Dipole moment mu (Debye): 3.976
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 889.3561
Zero-point vibrational energy (Hartree): 0.143822
Internal energy at 0 K (Hartree): -363.903928
Internal energy at 298.15 K (Hartree): -363.896645
Enthalpy at 298.15 K (Hartree): -363.895701
Free energy at 298.15 K (Hartree): -363.935152
Heat capacity at 298.15 K (cal/mol K): 28.119
Atomization energy at 0 K (kcal/mol): -1676.9544240911
Atomization energy at 298.15 K (kcal/mol): -1687.493437746
Atomization enthalpy at 298.15 K (kcal/mol): -1696.976981263
Atomization free energy at 298.15 K (kcal/mol): -1562.7973593021