Molecule SMILES: CC1N=COC1(C)C#C
Rotational constants A, B, C (GHz): 2.2862, 1.52648, 1.30191
Dipole moment mu (Debye): 1.531
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1081.1431
Zero-point vibrational energy (Hartree): 0.145916
Internal energy at 0 K (Hartree): -401.933863
Internal energy at 298.15 K (Hartree): -401.924872
Enthalpy at 298.15 K (Hartree): -401.923928
Free energy at 298.15 K (Hartree): -401.967681
Heat capacity at 298.15 K (cal/mol K): 33.938
Atomization energy at 0 K (kcal/mol): -1791.890855058
Atomization energy at 298.15 K (kcal/mol): -1802.247263594
Atomization enthalpy at 298.15 K (kcal/mol): -1812.323175607
Atomization free energy at 298.15 K (kcal/mol): -1670.23443021