Molecule SMILES: CCC1(COC1=N)C#C
Rotational constants A, B, C (GHz): 1.94649, 1.52724, 1.27856
Dipole moment mu (Debye): 2.224
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1125.2558
Zero-point vibrational energy (Hartree): 0.145926
Internal energy at 0 K (Hartree): -401.914611
Internal energy at 298.15 K (Hartree): -401.905367
Enthalpy at 298.15 K (Hartree): -401.904423
Free energy at 298.15 K (Hartree): -401.948534
Heat capacity at 298.15 K (cal/mol K): 34.177
Atomization energy at 0 K (kcal/mol): -1779.81005179
Atomization energy at 298.15 K (kcal/mol): -1790.007700549
Atomization enthalpy at 298.15 K (kcal/mol): -1800.083612562
Atomization free energy at 298.15 K (kcal/mol): -1658.219515387