Molecule SMILES: CCNC(=O)CC#CC
Rotational constants A, B, C (GHz): 2.25287, 0.85061, 0.64759
Dipole moment mu (Debye): 3.967
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1774.518
Zero-point vibrational energy (Hartree): 0.168512
Internal energy at 0 K (Hartree): -403.169435
Internal energy at 298.15 K (Hartree): -403.15825
Enthalpy at 298.15 K (Hartree): -403.157305
Free energy at 298.15 K (Hartree): -403.208758
Heat capacity at 298.15 K (cal/mol K): 37.683
Atomization energy at 0 K (kcal/mol): -1939.371785292
Atomization energy at 298.15 K (kcal/mol): -1950.12854457
Atomization enthalpy at 298.15 K (kcal/mol): -1961.389821084
Atomization free energy at 298.15 K (kcal/mol): -1807.798835717