Molecule SMILES: CC1(CN1C=O)C#C
Rotational constants A, B, C (GHz): 3.00738, 1.74302, 1.30155
Dipole moment mu (Debye): 3.2974
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 952.5489
Zero-point vibrational energy (Hartree): 0.116036
Internal energy at 0 K (Hartree): -362.623563
Internal energy at 298.15 K (Hartree): -362.615204
Enthalpy at 298.15 K (Hartree): -362.61426
Free energy at 298.15 K (Hartree): -362.656262
Heat capacity at 298.15 K (cal/mol K): 30.097
Atomization energy at 0 K (kcal/mol): -1501.36548322
Atomization energy at 298.15 K (kcal/mol): -1509.452191703
Atomization enthalpy at 298.15 K (kcal/mol): -1517.74974321
Atomization free energy at 298.15 K (kcal/mol): -1401.504955978