Molecule SMILES: OCC#CCCOC=N
Rotational constants A, B, C (GHz): 7.0823, 0.42592, 0.40929
Dipole moment mu (Debye): 3.8145
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 2546.6111
Zero-point vibrational energy (Hartree): 0.144851
Internal energy at 0 K (Hartree): -439.039158
Internal energy at 298.15 K (Hartree): -439.02822
Enthalpy at 298.15 K (Hartree): -439.027276
Free energy at 298.15 K (Hartree): -439.079174
Heat capacity at 298.15 K (cal/mol K): 35.443
Atomization energy at 0 K (kcal/mol): -1721.2885624501
Atomization energy at 298.15 K (kcal/mol): -1730.4225834541
Atomization enthalpy at 298.15 K (kcal/mol): -1740.498495467
Atomization free energy at 298.15 K (kcal/mol): -1603.2654147121