Molecule SMILES: O=C1CCC11NC1C#C
Rotational constants A, B, C (GHz): 2.70217, 1.37365, 1.0984
Dipole moment mu (Debye): 4.031
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1127.1617
Zero-point vibrational energy (Hartree): 0.122307
Internal energy at 0 K (Hartree): -400.687546
Internal energy at 298.15 K (Hartree): -400.679096
Enthalpy at 298.15 K (Hartree): -400.678152
Free energy at 298.15 K (Hartree): -400.720986
Heat capacity at 298.15 K (cal/mol K): 31.492
Atomization energy at 0 K (kcal/mol): -1637.667340619
Atomization energy at 298.15 K (kcal/mol): -1646.5861260361
Atomization enthalpy at 298.15 K (kcal/mol): -1655.476046039
Atomization free energy at 298.15 K (kcal/mol): -1529.144679141