Molecule SMILES: CC1(CC2CC12)C(N)=O
Rotational constants A, B, C (GHz): 2.86293, 1.30057, 1.2466
Dipole moment mu (Debye): 3.1839
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1126.4114
Zero-point vibrational energy (Hartree): 0.170326
Internal energy at 0 K (Hartree): -403.15626
Internal energy at 298.15 K (Hartree): -403.147031
Enthalpy at 298.15 K (Hartree): -403.146086
Free energy at 298.15 K (Hartree): -403.190317
Heat capacity at 298.15 K (cal/mol K): 35.118
Atomization energy at 0 K (kcal/mol): -1931.1043542171
Atomization energy at 298.15 K (kcal/mol): -1943.0885210991
Atomization enthalpy at 298.15 K (kcal/mol): -1954.349797613
Atomization free energy at 298.15 K (kcal/mol): -1796.2269422481