Molecule SMILES: c1cnn(c1)CCCO
Rotational constants A, B, C (GHz): 5.38288, 0.68666, 0.65848
Dipole moment mu (Debye): 1.0981
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1705.068
Zero-point vibrational energy (Hartree): 0.16087
Internal energy at 0 K (Hartree): -419.221302
Internal energy at 298.15 K (Hartree): -419.212345
Enthalpy at 298.15 K (Hartree): -419.211401
Free energy at 298.15 K (Hartree): -419.256584
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1823.314623251
Atomization energy at 298.15 K (kcal/mol): -1834.580292328
Atomization enthalpy at 298.15 K (kcal/mol): -1845.249200346
Atomization free energy at 298.15 K (kcal/mol): -1695.583283774