Molecule SMILES: N=C1OCC=C1CC#N
Rotational constants A, B, C (GHz): 3.40984, 1.13031, 0.85789
Dipole moment mu (Debye): 2.9723
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1255.4228
Zero-point vibrational energy (Hartree): 0.113637
Internal energy at 0 K (Hartree): -416.849909
Internal energy at 298.15 K (Hartree): -416.841976
Enthalpy at 298.15 K (Hartree): -416.841032
Free energy at 298.15 K (Hartree): -416.883269
Heat capacity at 298.15 K (cal/mol K): 28.664
Atomization energy at 0 K (kcal/mol): -1590.9474130421
Atomization energy at 298.15 K (kcal/mol): -1599.301440359
Atomization enthalpy at 298.15 K (kcal/mol): -1607.598364357
Atomization free energy at 298.15 K (kcal/mol): -1488.751924811