Molecule SMILES: c1nnn(n1)CCCO
Rotational constants A, B, C (GHz): 5.77273, 0.69442, 0.66983
Dipole moment mu (Debye): 3.8492
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1643.5468
Zero-point vibrational energy (Hartree): 0.137136
Internal energy at 0 K (Hartree): -451.304102
Internal energy at 298.15 K (Hartree): -451.295362
Enthalpy at 298.15 K (Hartree): -451.294418
Free energy at 298.15 K (Hartree): -451.339411
Heat capacity at 298.15 K (cal/mol K): 29.867
Atomization energy at 0 K (kcal/mol): -1578.064025763
Atomization energy at 298.15 K (kcal/mol): -1587.6875037871
Atomization enthalpy at 298.15 K (kcal/mol): -1597.1704197951
Atomization free energy at 298.15 K (kcal/mol): -1463.104376963