Molecule SMILES: CC1(CNC1=O)C#C
Rotational constants A, B, C (GHz): 2.84296, 1.78128, 1.6635
Dipole moment mu (Debye): 3.5279
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 875.4331
Zero-point vibrational energy (Hartree): 0.117317
Internal energy at 0 K (Hartree): -362.651403
Internal energy at 298.15 K (Hartree): -362.643203
Enthalpy at 298.15 K (Hartree): -362.642258
Free energy at 298.15 K (Hartree): -362.683802
Heat capacity at 298.15 K (cal/mol K): 29.913
Atomization energy at 0 K (kcal/mol): -1518.83533378
Atomization energy at 298.15 K (kcal/mol): -1527.0218161941
Atomization enthalpy at 298.15 K (kcal/mol): -1535.318740192
Atomization free energy at 298.15 K (kcal/mol): -1418.786553838