Molecule SMILES: CC1=CC2C3OC2C13C
Rotational constants A, B, C (GHz): 2.9145, 1.7654, 1.26499
Dipole moment mu (Debye): 2.0133
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1025.7332
Zero-point vibrational energy (Hartree): 0.158196
Internal energy at 0 K (Hartree): -385.825244
Internal energy at 298.15 K (Hartree): -385.817367
Enthalpy at 298.15 K (Hartree): -385.816423
Free energy at 298.15 K (Hartree): -385.857044
Heat capacity at 298.15 K (cal/mol K): 31.675
Atomization energy at 0 K (kcal/mol): -1872.335626331
Atomization energy at 298.15 K (kcal/mol): -1884.2802601461
Atomization enthalpy at 298.15 K (kcal/mol): -1894.949168164
Atomization free energy at 298.15 K (kcal/mol): -1743.035514354