Molecule SMILES: O=C1CC=CC1C1CO1
Rotational constants A, B, C (GHz): 2.79705, 1.41727, 1.08993
Dipole moment mu (Debye): 2.875
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1120.1062
Zero-point vibrational energy (Hartree): 0.135489
Internal energy at 0 K (Hartree): -421.827475
Internal energy at 298.15 K (Hartree): -421.819502
Enthalpy at 298.15 K (Hartree): -421.818557
Free energy at 298.15 K (Hartree): -421.861152
Heat capacity at 298.15 K (cal/mol K): 29.479
Atomization energy at 0 K (kcal/mol): -1737.4023660611
Atomization energy at 298.15 K (kcal/mol): -1747.5090260151
Atomization enthalpy at 298.15 K (kcal/mol): -1756.991314514
Atomization free energy at 298.15 K (kcal/mol): -1622.395026577