Molecule SMILES: NC(=O)C1CC1C#C
Rotational constants A, B, C (GHz): 3.10591, 1.67044, 1.36802
Dipole moment mu (Debye): 3.5329
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 938.1586
Zero-point vibrational energy (Hartree): 0.117768
Internal energy at 0 K (Hartree): -362.650747
Internal energy at 298.15 K (Hartree): -362.642539
Enthalpy at 298.15 K (Hartree): -362.641595
Free energy at 298.15 K (Hartree): -362.683548
Heat capacity at 298.15 K (cal/mol K): 30.34
Atomization energy at 0 K (kcal/mol): -1518.423687876
Atomization energy at 298.15 K (kcal/mol): -1526.605150218
Atomization enthalpy at 298.15 K (kcal/mol): -1534.902701725
Atomization free energy at 298.15 K (kcal/mol): -1418.627166552