Molecule SMILES: O=CC1C2CCC2C1=O
Rotational constants A, B, C (GHz): 2.19692, 1.74555, 1.17726
Dipole moment mu (Debye): 2.5336
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1060.1398
Zero-point vibrational energy (Hartree): 0.135004
Internal energy at 0 K (Hartree): -421.824013
Internal energy at 298.15 K (Hartree): -421.815955
Enthalpy at 298.15 K (Hartree): -421.815011
Free energy at 298.15 K (Hartree): -421.857433
Heat capacity at 298.15 K (cal/mol K): 29.601
Atomization energy at 0 K (kcal/mol): -1735.229929903
Atomization energy at 298.15 K (kcal/mol): -1745.2832515921
Atomization enthalpy at 298.15 K (kcal/mol): -1754.7661676
Atomization free energy at 298.15 K (kcal/mol): -1620.0613206061