Molecule SMILES: O=CC1(CC#C)CN1
Rotational constants A, B, C (GHz): 3.30533, 1.57743, 1.25053
Dipole moment mu (Debye): 2.1026
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 973.5157
Zero-point vibrational energy (Hartree): 0.116832
Internal energy at 0 K (Hartree): -362.610607
Internal energy at 298.15 K (Hartree): -362.602431
Enthalpy at 298.15 K (Hartree): -362.601487
Free energy at 298.15 K (Hartree): -362.643563
Heat capacity at 298.15 K (cal/mol K): 29.363
Atomization energy at 0 K (kcal/mol): -1493.2354766161
Atomization energy at 298.15 K (kcal/mol): -1501.437019246
Atomization enthalpy at 298.15 K (kcal/mol): -1509.734570753
Atomization free energy at 298.15 K (kcal/mol): -1393.536219187