Molecule SMILES: CN1C2CC1(C#C)C2O
Rotational constants A, B, C (GHz): 2.19849, 1.48199, 1.43384
Dipole moment mu (Debye): 1.8534
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1061.1619
Zero-point vibrational energy (Hartree): 0.14539
Internal energy at 0 K (Hartree): -401.826516
Internal energy at 298.15 K (Hartree): -401.817647
Enthalpy at 298.15 K (Hartree): -401.816703
Free energy at 298.15 K (Hartree): -401.859639
Heat capacity at 298.15 K (cal/mol K): 34.102
Atomization energy at 0 K (kcal/mol): -1724.5296464351
Atomization energy at 298.15 K (kcal/mol): -1734.9626110691
Atomization enthalpy at 298.15 K (kcal/mol): -1745.038523082
Atomization free energy at 298.15 K (kcal/mol): -1602.4371028321