Molecule SMILES: CCc1conc1OC
Rotational constants A, B, C (GHz): 2.04716, 1.58669, 0.95502
Dipole moment mu (Debye): 2.0242
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1247.91
Zero-point vibrational energy (Hartree): 0.147284
Internal energy at 0 K (Hartree): -439.080928
Internal energy at 298.15 K (Hartree): -439.071941
Enthalpy at 298.15 K (Hartree): -439.070997
Free energy at 298.15 K (Hartree): -439.115169
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1747.49961338
Atomization energy at 298.15 K (kcal/mol): -1757.857904443
Atomization enthalpy at 298.15 K (kcal/mol): -1767.933816456
Atomization free energy at 298.15 K (kcal/mol): -1625.852601167