Molecule SMILES: CCCc1c([nH]cn1)O
Rotational constants A, B, C (GHz): 3.15689, 0.98376, 0.78902
Dipole moment mu (Debye): 2.5033
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1469.441
Zero-point vibrational energy (Hartree): 0.159654
Internal energy at 0 K (Hartree): -419.251135
Internal energy at 298.15 K (Hartree): -419.24176
Enthalpy at 298.15 K (Hartree): -419.240816
Free energy at 298.15 K (Hartree): -419.286074
Heat capacity at 298.15 K (cal/mol K): 34.079
Atomization energy at 0 K (kcal/mol): -1842.035099248
Atomization energy at 298.15 K (kcal/mol): -1853.0384695631
Atomization enthalpy at 298.15 K (kcal/mol): -1863.707377581
Atomization free energy at 298.15 K (kcal/mol): -1714.088524184