Molecule SMILES: C#CCNC(=O)C1CC1
Rotational constants A, B, C (GHz): 4.78218, 0.73568, 0.70186
Dipole moment mu (Debye): 3.1172
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1631.4336
Zero-point vibrational energy (Hartree): 0.146279
Internal energy at 0 K (Hartree): -401.933822
Internal energy at 298.15 K (Hartree): -401.924265
Enthalpy at 298.15 K (Hartree): -401.923321
Free energy at 298.15 K (Hartree): -401.969809
Heat capacity at 298.15 K (cal/mol K): 34.312
Atomization energy at 0 K (kcal/mol): -1791.865127189
Atomization energy at 298.15 K (kcal/mol): -1801.866365631
Atomization enthalpy at 298.15 K (kcal/mol): -1811.942277644
Atomization free energy at 298.15 K (kcal/mol): -1671.569769362