Molecule SMILES: O=CC1C2C1C1CC2O1
Rotational constants A, B, C (GHz): 5.04839, 1.04499, 1.03588
Dipole moment mu (Debye): 4.2237
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1171.2315
Zero-point vibrational energy (Hartree): 0.136874
Internal energy at 0 K (Hartree): -421.784872
Internal energy at 298.15 K (Hartree): -421.777943
Enthalpy at 298.15 K (Hartree): -421.776999
Free energy at 298.15 K (Hartree): -421.81645
Heat capacity at 298.15 K (cal/mol K): 27.47
Atomization energy at 0 K (kcal/mol): -1710.6686001341
Atomization energy at 298.15 K (kcal/mol): -1721.4303794841
Atomization enthalpy at 298.15 K (kcal/mol): -1730.913295492
Atomization free energy at 298.15 K (kcal/mol): -1594.344119259