Molecule SMILES: N=COC1COC1C#N
Rotational constants A, B, C (GHz): 2.48368, 1.24743, 0.90745
Dipole moment mu (Debye): 5.8169
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1240.5789
Zero-point vibrational energy (Hartree): 0.111608
Internal energy at 0 K (Hartree): -453.915926
Internal energy at 298.15 K (Hartree): -453.90723
Enthalpy at 298.15 K (Hartree): -453.906286
Free energy at 298.15 K (Hartree): -453.951247
Heat capacity at 298.15 K (cal/mol K): 29.518
Atomization energy at 0 K (kcal/mol): -1495.6978219321
Atomization energy at 298.15 K (kcal/mol): -1503.5724323731
Atomization enthalpy at 298.15 K (kcal/mol): -1511.869356371
Atomization free energy at 298.15 K (kcal/mol): -1394.4768551781