Molecule SMILES: N=COC1CC(C1)C#C
Rotational constants A, B, C (GHz): 5.24252, 0.72206, 0.70431
Dipole moment mu (Debye): 2.6699
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1608.1148
Zero-point vibrational energy (Hartree): 0.146068
Internal energy at 0 K (Hartree): -401.899527
Internal energy at 298.15 K (Hartree): -401.890331
Enthalpy at 298.15 K (Hartree): -401.889387
Free energy at 298.15 K (Hartree): -401.934993
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -1770.344706034
Atomization energy at 298.15 K (kcal/mol): -1780.572475225
Atomization enthalpy at 298.15 K (kcal/mol): -1790.648387238
Atomization free energy at 298.15 K (kcal/mol): -1649.722416018