Molecule SMILES: ON=C1CCCOC1=N
Rotational constants A, B, C (GHz): 2.75283, 1.45385, 1.01521
Dipole moment mu (Debye): 3.021
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1147.8429
Zero-point vibrational energy (Hartree): 0.137022
Internal energy at 0 K (Hartree): -455.112187
Internal energy at 298.15 K (Hartree): -455.104055
Enthalpy at 298.15 K (Hartree): -455.103111
Free energy at 298.15 K (Hartree): -455.145373
Heat capacity at 298.15 K (cal/mol K): 30.683
Atomization energy at 0 K (kcal/mol): -1618.5107458671
Atomization energy at 298.15 K (kcal/mol): -1628.516376872
Atomization enthalpy at 298.15 K (kcal/mol): -1637.99929288
Atomization free energy at 298.15 K (kcal/mol): -1502.579085626