Molecule SMILES: CCC1(CN1)C(=O)C#C
Rotational constants A, B, C (GHz): 2.51108, 1.3457, 1.03044
Dipole moment mu (Debye): 2.6582
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1207.3153
Zero-point vibrational energy (Hartree): 0.145181
Internal energy at 0 K (Hartree): -401.902747
Internal energy at 298.15 K (Hartree): -401.893182
Enthalpy at 298.15 K (Hartree): -401.892238
Free energy at 298.15 K (Hartree): -401.937336
Heat capacity at 298.15 K (cal/mol K): 34.925
Atomization energy at 0 K (kcal/mol): -1772.365285014
Atomization energy at 298.15 K (kcal/mol): -1782.3615033841
Atomization enthalpy at 298.15 K (kcal/mol): -1792.437415397
Atomization free energy at 298.15 K (kcal/mol): -1651.1926696051