Molecule SMILES: CC(C)C(NC=O)C#C
Rotational constants A, B, C (GHz): 1.85638, 1.35621, 0.88996
Dipole moment mu (Debye): 3.335
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1359.5422
Zero-point vibrational energy (Hartree): 0.167955
Internal energy at 0 K (Hartree): -403.146716
Internal energy at 298.15 K (Hartree): -403.136066
Enthalpy at 298.15 K (Hartree): -403.135122
Free energy at 298.15 K (Hartree): -403.18302
Heat capacity at 298.15 K (cal/mol K): 38.15
Atomization energy at 0 K (kcal/mol): -1925.1154083211
Atomization energy at 298.15 K (kcal/mol): -1936.2078849141
Atomization enthalpy at 298.15 K (kcal/mol): -1947.469788937
Atomization free energy at 298.15 K (kcal/mol): -1791.648009075