Molecule SMILES: CC1C=CC2OC12
Rotational constants A, B, C (GHz): 4.52042, 3.00906, 2.17264
Dipole moment mu (Debye): 1.7843
Isotropic polarizability alpha (Bohr^3): 60.76
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 637.9812
Zero-point vibrational energy (Hartree): 0.125974
Internal energy at 0 K (Hartree): -308.505718
Internal energy at 298.15 K (Hartree): -308.499699
Enthalpy at 298.15 K (Hartree): -308.498755
Free energy at 298.15 K (Hartree): -308.535243
Heat capacity at 298.15 K (cal/mol K): 23.372
Atomization energy at 0 K (kcal/mol): -1479.868907407
Atomization energy at 298.15 K (kcal/mol): -1489.4239869501
Atomization enthalpy at 298.15 K (kcal/mol): -1497.722165966
Atomization free energy at 298.15 K (kcal/mol): -1380.766411037