Molecule SMILES: C1C2COC3=NCCC123
Rotational constants A, B, C (GHz): 3.08778, 1.79793, 1.3122
Dipole moment mu (Debye): 3.8506
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 980.0937
Zero-point vibrational energy (Hartree): 0.151172
Internal energy at 0 K (Hartree): -401.957785
Internal energy at 298.15 K (Hartree): -401.950943
Enthalpy at 298.15 K (Hartree): -401.949999
Free energy at 298.15 K (Hartree): -401.988862
Heat capacity at 298.15 K (cal/mol K): 27.659
Atomization energy at 0 K (kcal/mol): -1806.9021253561
Atomization energy at 298.15 K (kcal/mol): -1818.607050733
Atomization enthalpy at 298.15 K (kcal/mol): -1828.682962746
Atomization free energy at 298.15 K (kcal/mol): -1683.525698339