Molecule SMILES: c1cn[nH]c1CCCO
Rotational constants A, B, C (GHz): 5.40746, 0.65335, 0.62838
Dipole moment mu (Debye): 3.7117
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1769.0923
Zero-point vibrational energy (Hartree): 0.160807
Internal energy at 0 K (Hartree): -419.225117
Internal energy at 298.15 K (Hartree): -419.215941
Enthalpy at 298.15 K (Hartree): -419.214997
Free energy at 298.15 K (Hartree): -419.260896
Heat capacity at 298.15 K (cal/mol K): 32.58
Atomization energy at 0 K (kcal/mol): -1825.7085700861
Atomization energy at 298.15 K (kcal/mol): -1836.8368146921
Atomization enthalpy at 298.15 K (kcal/mol): -1847.50572271
Atomization free energy at 298.15 K (kcal/mol): -1698.2891025821