Molecule SMILES: CN=COC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.79158, 0.98476, 0.80861
Dipole moment mu (Debye): 2.7444
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1468.8158
Zero-point vibrational energy (Hartree): 0.143876
Internal energy at 0 K (Hartree): -401.889093
Internal energy at 298.15 K (Hartree): -401.879318
Enthalpy at 298.15 K (Hartree): -401.878373
Free energy at 298.15 K (Hartree): -401.924442
Heat capacity at 298.15 K (cal/mol K): 35.229
Atomization energy at 0 K (kcal/mol): -1763.797277128
Atomization energy at 298.15 K (kcal/mol): -1773.661718608
Atomization enthalpy at 298.15 K (kcal/mol): -1783.737003112
Atomization free energy at 298.15 K (kcal/mol): -1643.101568559