Molecule SMILES: OC1CC1(OC=N)C#C
Rotational constants A, B, C (GHz): 1.88149, 1.50734, 0.97405
Dipole moment mu (Debye): 3.4982
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1219.2197
Zero-point vibrational energy (Hartree): 0.120663
Internal energy at 0 K (Hartree): -437.817194
Internal energy at 298.15 K (Hartree): -437.807778
Enthalpy at 298.15 K (Hartree): -437.806833
Free energy at 298.15 K (Hartree): -437.851859
Heat capacity at 298.15 K (cal/mol K): 34.082
Atomization energy at 0 K (kcal/mol): -1582.346774688
Atomization energy at 298.15 K (kcal/mol): -1590.658758902
Atomization enthalpy at 298.15 K (kcal/mol): -1599.548051396
Atomization free energy at 298.15 K (kcal/mol): -1474.336788063