Molecule SMILES: CC12C3C=CC1CC23O
Rotational constants A, B, C (GHz): 2.43536, 1.76453, 1.53438
Dipole moment mu (Debye): 0.8068
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 981.6418
Zero-point vibrational energy (Hartree): 0.159529
Internal energy at 0 K (Hartree): -385.864836
Internal energy at 298.15 K (Hartree): -385.856943
Enthalpy at 298.15 K (Hartree): -385.855999
Free energy at 298.15 K (Hartree): -385.896552
Heat capacity at 298.15 K (cal/mol K): 31.953
Atomization energy at 0 K (kcal/mol): -1897.1799626591
Atomization energy at 298.15 K (kcal/mol): -1909.1145563301
Atomization enthalpy at 298.15 K (kcal/mol): -1919.783464348
Atomization free energy at 298.15 K (kcal/mol): -1767.8271399261