Molecule SMILES: O=C1CC2C1CCC2=O
Rotational constants A, B, C (GHz): 3.03083, 1.43429, 1.15848
Dipole moment mu (Debye): 1.5708
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1059.145
Zero-point vibrational energy (Hartree): 0.136128
Internal energy at 0 K (Hartree): -421.867668
Internal energy at 298.15 K (Hartree): -421.86003
Enthalpy at 298.15 K (Hartree): -421.859086
Free energy at 298.15 K (Hartree): -421.900476
Heat capacity at 298.15 K (cal/mol K): 29.079
Atomization energy at 0 K (kcal/mol): -1762.6238352981
Atomization energy at 298.15 K (kcal/mol): -1772.9407107671
Atomization enthalpy at 298.15 K (kcal/mol): -1782.423626775
Atomization free energy at 298.15 K (kcal/mol): -1647.0711904931