Molecule SMILES: CC1C2CC1C(=O)NC2
Rotational constants A, B, C (GHz): 2.65587, 1.53985, 1.23937
Dipole moment mu (Debye): 3.902
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1087.9603
Zero-point vibrational energy (Hartree): 0.173961
Internal energy at 0 K (Hartree): -403.18803
Internal energy at 298.15 K (Hartree): -403.180166
Enthalpy at 298.15 K (Hartree): -403.179222
Free energy at 298.15 K (Hartree): -403.220099
Heat capacity at 298.15 K (cal/mol K): 31.306
Atomization energy at 0 K (kcal/mol): -1951.0403151471
Atomization energy at 298.15 K (kcal/mol): -1963.8810318141
Atomization enthalpy at 298.15 K (kcal/mol): -1975.142935837
Atomization free energy at 298.15 K (kcal/mol): -1814.9154152861