Molecule SMILES: N=COC(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.26595, 1.15091, 0.80211
Dipole moment mu (Debye): 3.3058
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1420.2119
Zero-point vibrational energy (Hartree): 0.145201
Internal energy at 0 K (Hartree): -401.888908
Internal energy at 298.15 K (Hartree): -401.879281
Enthalpy at 298.15 K (Hartree): -401.878337
Free energy at 298.15 K (Hartree): -401.924543
Heat capacity at 298.15 K (cal/mol K): 34.276
Atomization energy at 0 K (kcal/mol): -1763.681187963
Atomization energy at 298.15 K (kcal/mol): -1773.638500775
Atomization enthalpy at 298.15 K (kcal/mol): -1783.714412788
Atomization free energy at 298.15 K (kcal/mol): -1643.164946968