Molecule SMILES: CCC1COC(=N1)C#C
Rotational constants A, B, C (GHz): 3.43301, 1.00857, 0.81891
Dipole moment mu (Debye): 1.1829
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1409.9323
Zero-point vibrational energy (Hartree): 0.146785
Internal energy at 0 K (Hartree): -401.935021
Internal energy at 298.15 K (Hartree): -401.925966
Enthalpy at 298.15 K (Hartree): -401.925022
Free energy at 298.15 K (Hartree): -401.96953
Heat capacity at 298.15 K (cal/mol K): 32.807
Atomization energy at 0 K (kcal/mol): -1792.6175104801
Atomization energy at 298.15 K (kcal/mol): -1802.93375844
Atomization enthalpy at 298.15 K (kcal/mol): -1813.009670453
Atomization free energy at 298.15 K (kcal/mol): -1671.3946943511