Molecule SMILES: O=CC1(CCC#C)CN1
Rotational constants A, B, C (GHz): 3.68003, 0.81842, 0.73555
Dipole moment mu (Debye): 1.7595
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1531.6202
Zero-point vibrational energy (Hartree): 0.145431
Internal energy at 0 K (Hartree): -401.900936
Internal energy at 298.15 K (Hartree): -401.891461
Enthalpy at 298.15 K (Hartree): -401.890517
Free energy at 298.15 K (Hartree): -401.935939
Heat capacity at 298.15 K (cal/mol K): 34.17
Atomization energy at 0 K (kcal/mol): -1771.2288662151
Atomization energy at 298.15 K (kcal/mol): -1781.2815603951
Atomization enthalpy at 298.15 K (kcal/mol): -1791.357472408
Atomization free energy at 298.15 K (kcal/mol): -1650.316039532