Molecule SMILES: CCc1c[nH]cc1O
Rotational constants A, B, C (GHz): 3.22324, 1.80115, 1.25873
Dipole moment mu (Debye): 1.7779
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 977.1447
Zero-point vibrational energy (Hartree): 0.142585
Internal energy at 0 K (Hartree): -363.89788
Internal energy at 298.15 K (Hartree): -363.889565
Enthalpy at 298.15 K (Hartree): -363.888621
Free energy at 298.15 K (Hartree): -363.930582
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1673.159249659
Atomization energy at 298.15 K (kcal/mol): -1683.050674026
Atomization enthalpy at 298.15 K (kcal/mol): -1692.534217543
Atomization free energy at 298.15 K (kcal/mol): -1559.9296431721