Molecule SMILES: CCc1[nH]cc(n1)CO
Rotational constants A, B, C (GHz): 4.81726, 0.83709, 0.76416
Dipole moment mu (Debye): 1.8289
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1531.2762
Zero-point vibrational energy (Hartree): 0.159712
Internal energy at 0 K (Hartree): -419.250498
Internal energy at 298.15 K (Hartree): -419.240917
Enthalpy at 298.15 K (Hartree): -419.239973
Free energy at 298.15 K (Hartree): -419.286446
Heat capacity at 298.15 K (cal/mol K): 33.965
Atomization energy at 0 K (kcal/mol): -1841.635376015
Atomization energy at 298.15 K (kcal/mol): -1852.5094794761
Atomization enthalpy at 298.15 K (kcal/mol): -1863.178387494
Atomization free energy at 298.15 K (kcal/mol): -1714.321957532