Molecule SMILES: CCCc1[nH]cc(n1)O
Rotational constants A, B, C (GHz): 4.33866, 0.81162, 0.7151
Dipole moment mu (Debye): 2.8074
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1601.4143
Zero-point vibrational energy (Hartree): 0.160125
Internal energy at 0 K (Hartree): -419.260724
Internal energy at 298.15 K (Hartree): -419.251517
Enthalpy at 298.15 K (Hartree): -419.250573
Free energy at 298.15 K (Hartree): -419.295975
Heat capacity at 298.15 K (cal/mol K): 33.815
Atomization energy at 0 K (kcal/mol): -1848.052283049
Atomization energy at 298.15 K (kcal/mol): -1859.161074876
Atomization enthalpy at 298.15 K (kcal/mol): -1869.829982894
Atomization free energy at 298.15 K (kcal/mol): -1720.301490793