Molecule SMILES: CN1C2CC2CC1=O
Rotational constants A, B, C (GHz): 3.23797, 2.24107, 1.4917
Dipole moment mu (Debye): 3.5675
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 859.5647
Zero-point vibrational energy (Hartree): 0.143697
Internal energy at 0 K (Hartree): -363.896429
Internal energy at 298.15 K (Hartree): -363.88917
Enthalpy at 298.15 K (Hartree): -363.888226
Free energy at 298.15 K (Hartree): -363.927873
Heat capacity at 298.15 K (cal/mol K): 27.474
Atomization energy at 0 K (kcal/mol): -1672.2487341
Atomization energy at 298.15 K (kcal/mol): -1682.802807971
Atomization enthalpy at 298.15 K (kcal/mol): -1692.286351488
Atomization free energy at 298.15 K (kcal/mol): -1558.229721291