Molecule SMILES: O=CC1CC11CCC1=O
Rotational constants A, B, C (GHz): 2.99309, 1.07807, 0.98238
Dipole moment mu (Debye): 3.585
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1246.4905
Zero-point vibrational energy (Hartree): 0.134069
Internal energy at 0 K (Hartree): -421.834321
Internal energy at 298.15 K (Hartree): -421.825796
Enthalpy at 298.15 K (Hartree): -421.824852
Free energy at 298.15 K (Hartree): -421.868233
Heat capacity at 298.15 K (cal/mol K): 31.04
Atomization energy at 0 K (kcal/mol): -1741.6982926751
Atomization energy at 298.15 K (kcal/mol): -1751.4585676611
Atomization enthalpy at 298.15 K (kcal/mol): -1760.941483669
Atomization free energy at 298.15 K (kcal/mol): -1626.838417806