Molecule SMILES: CCCOc1n[nH]nn1
Rotational constants A, B, C (GHz): 6.66479, 0.73774, 0.67254
Dipole moment mu (Debye): 0.6111
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1639.4312
Zero-point vibrational energy (Hartree): 0.136952
Internal energy at 0 K (Hartree): -451.309454
Internal energy at 298.15 K (Hartree): -451.300834
Enthalpy at 298.15 K (Hartree): -451.29989
Free energy at 298.15 K (Hartree): -451.344034
Heat capacity at 298.15 K (cal/mol K): 30.057
Atomization energy at 0 K (kcal/mol): -1581.4224539311
Atomization energy at 298.15 K (kcal/mol): -1591.1212330351
Atomization enthalpy at 298.15 K (kcal/mol): -1600.6041490431
Atomization free energy at 298.15 K (kcal/mol): -1466.00535107