Molecule SMILES: CC1(C)N=COC1C#C
Rotational constants A, B, C (GHz): 2.33594, 1.59869, 1.21805
Dipole moment mu (Debye): 1.2829
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1085.1239
Zero-point vibrational energy (Hartree): 0.145889
Internal energy at 0 K (Hartree): -401.93326
Internal energy at 298.15 K (Hartree): -401.924282
Enthalpy at 298.15 K (Hartree): -401.923338
Free energy at 298.15 K (Hartree): -401.967118
Heat capacity at 298.15 K (cal/mol K): 33.856
Atomization energy at 0 K (kcal/mol): -1791.512467131
Atomization energy at 298.15 K (kcal/mol): -1801.8770332841
Atomization enthalpy at 298.15 K (kcal/mol): -1811.952945297
Atomization free energy at 298.15 K (kcal/mol): -1669.8811426431