Molecule SMILES: CCCOc1cnco1
Rotational constants A, B, C (GHz): 6.24925, 0.72575, 0.67404
Dipole moment mu (Debye): 3.0353
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1672.1113
Zero-point vibrational energy (Hartree): 0.147516
Internal energy at 0 K (Hartree): -439.109952
Internal energy at 298.15 K (Hartree): -439.101026
Enthalpy at 298.15 K (Hartree): -439.100082
Free energy at 298.15 K (Hartree): -439.145605
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -1765.7124345961
Atomization energy at 298.15 K (kcal/mol): -1776.109003708
Atomization enthalpy at 298.15 K (kcal/mol): -1786.184915721
Atomization free energy at 298.15 K (kcal/mol): -1644.951465091