Molecule SMILES: CCC1=CCOC1(C)C
Rotational constants A, B, C (GHz): 2.18587, 1.40396, 1.12713
Dipole moment mu (Debye): 1.5995
Isotropic polarizability alpha (Bohr^3): 87.97
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1252.9301
Zero-point vibrational energy (Hartree): 0.203849
Internal energy at 0 K (Hartree): -388.312364
Internal energy at 298.15 K (Hartree): -388.302127
Enthalpy at 298.15 K (Hartree): -388.301183
Free energy at 298.15 K (Hartree): -388.347778
Heat capacity at 298.15 K (cal/mol K): 38.071
Atomization energy at 0 K (kcal/mol): -2177.3225705831
Atomization energy at 298.15 K (kcal/mol): -2191.3404941341
Atomization enthalpy at 298.15 K (kcal/mol): -2204.381386172
Atomization free energy at 298.15 K (kcal/mol): -2023.5483525881