Molecule SMILES: C1OC1C1=NCCCO1
Rotational constants A, B, C (GHz): 3.99569, 1.10545, 0.94349
Dipole moment mu (Debye): 3.0077
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1258.1582
Zero-point vibrational energy (Hartree): 0.149005
Internal energy at 0 K (Hartree): -439.074732
Internal energy at 298.15 K (Hartree): -439.066717
Enthalpy at 298.15 K (Hartree): -439.065773
Free energy at 298.15 K (Hartree): -439.108378
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1743.611567616
Atomization energy at 298.15 K (kcal/mol): -1754.579797427
Atomization enthalpy at 298.15 K (kcal/mol): -1764.65570944
Atomization free energy at 298.15 K (kcal/mol): -1621.5911875481