Molecule SMILES: CC1C2C1C1=CCOC21
Rotational constants A, B, C (GHz): 4.04114, 1.21818, 1.13121
Dipole moment mu (Debye): 1.5559
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1155.244
Zero-point vibrational energy (Hartree): 0.160021
Internal energy at 0 K (Hartree): -385.833646
Internal energy at 298.15 K (Hartree): -385.826029
Enthalpy at 298.15 K (Hartree): -385.825085
Free energy at 298.15 K (Hartree): -385.86555
Heat capacity at 298.15 K (cal/mol K): 30.146
Atomization energy at 0 K (kcal/mol): -1877.6079569491
Atomization energy at 298.15 K (kcal/mol): -1889.7157431041
Atomization enthalpy at 298.15 K (kcal/mol): -1900.384651122
Atomization free energy at 298.15 K (kcal/mol): -1748.3731059081