Molecule SMILES: CC1C2CC2(C)NC1=O
Rotational constants A, B, C (GHz): 2.75849, 1.4726, 1.1104
Dipole moment mu (Debye): 3.6506
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1153.725
Zero-point vibrational energy (Hartree): 0.171406
Internal energy at 0 K (Hartree): -403.194868
Internal energy at 298.15 K (Hartree): -403.186171
Enthalpy at 298.15 K (Hartree): -403.185227
Free energy at 298.15 K (Hartree): -403.227761
Heat capacity at 298.15 K (cal/mol K): 33.885
Atomization energy at 0 K (kcal/mol): -1955.3312216891
Atomization energy at 298.15 K (kcal/mol): -1967.6492233591
Atomization enthalpy at 298.15 K (kcal/mol): -1978.911127382
Atomization free energy at 298.15 K (kcal/mol): -1819.7233892441