Molecule SMILES: CN1C2CC(C2)CC1=O
Rotational constants A, B, C (GHz): 2.63602, 1.71707, 1.25767
Dipole moment mu (Debye): 3.7122
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1054.5682
Zero-point vibrational energy (Hartree): 0.173331
Internal energy at 0 K (Hartree): -403.181671
Internal energy at 298.15 K (Hartree): -403.17373
Enthalpy at 298.15 K (Hartree): -403.172786
Free energy at 298.15 K (Hartree): -403.214146
Heat capacity at 298.15 K (cal/mol K): 31.045
Atomization energy at 0 K (kcal/mol): -1947.049985416
Atomization energy at 298.15 K (kcal/mol): -1959.84238389
Atomization enthalpy at 298.15 K (kcal/mol): -1971.104287913
Atomization free energy at 298.15 K (kcal/mol): -1811.1798542091