Molecule SMILES: COC1(CO)CC=CC1
Rotational constants A, B, C (GHz): 2.42534, 1.34899, 1.18738
Dipole moment mu (Debye): 1.7178
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1173.7354
Zero-point vibrational energy (Hartree): 0.181551
Internal energy at 0 K (Hartree): -424.218749
Internal energy at 298.15 K (Hartree): -424.209207
Enthalpy at 298.15 K (Hartree): -424.208263
Free energy at 298.15 K (Hartree): -424.252922
Heat capacity at 298.15 K (cal/mol K): 35.679
Atomization energy at 0 K (kcal/mol): -1982.2450826991
Atomization energy at 298.15 K (kcal/mol): -1994.9213920081
Atomization enthalpy at 298.15 K (kcal/mol): -2006.776292036
Atomization free energy at 298.15 K (kcal/mol): -1840.8070641351