Molecule SMILES: CN(C=O)C1CC1C#C
Rotational constants A, B, C (GHz): 2.51855, 1.17079, 1.01392
Dipole moment mu (Debye): 3.6471
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1245.2355
Zero-point vibrational energy (Hartree): 0.145866
Internal energy at 0 K (Hartree): -401.921064
Internal energy at 298.15 K (Hartree): -401.911646
Enthalpy at 298.15 K (Hartree): -401.910701
Free energy at 298.15 K (Hartree): -401.955585
Heat capacity at 298.15 K (cal/mol K): 34.293
Atomization energy at 0 K (kcal/mol): -1783.859367367
Atomization energy at 298.15 K (kcal/mol): -1793.94782956
Atomization enthalpy at 298.15 K (kcal/mol): -1804.023114064
Atomization free energy at 298.15 K (kcal/mol): -1662.644081346