Molecule SMILES: Cc1c(cccn1)O
Rotational constants A, B, C (GHz): 3.27376, 2.30568, 1.36442
Dipole moment mu (Debye): 1.2072
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 865.3144
Zero-point vibrational energy (Hartree): 0.120302
Internal energy at 0 K (Hartree): -362.731014
Internal energy at 298.15 K (Hartree): -362.724002
Enthalpy at 298.15 K (Hartree): -362.723058
Free energy at 298.15 K (Hartree): -362.761956
Heat capacity at 298.15 K (cal/mol K): 26.785
Atomization energy at 0 K (kcal/mol): -1568.791952779
Atomization energy at 298.15 K (kcal/mol): -1577.723915885
Atomization enthalpy at 298.15 K (kcal/mol): -1586.021467392
Atomization free energy at 298.15 K (kcal/mol): -1467.828892224