Molecule SMILES: COC(=N)NC(=O)C#C
Rotational constants A, B, C (GHz): 4.18311, 0.91312, 0.75306
Dipole moment mu (Debye): 3.0559
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1437.1496
Zero-point vibrational energy (Hartree): 0.110349
Internal energy at 0 K (Hartree): -453.934958
Internal energy at 298.15 K (Hartree): -453.925338
Enthalpy at 298.15 K (Hartree): -453.924394
Free energy at 298.15 K (Hartree): -453.970954
Heat capacity at 298.15 K (cal/mol K): 33.111
Atomization energy at 0 K (kcal/mol): -1507.64057322
Atomization energy at 298.15 K (kcal/mol): -1514.9353653451
Atomization enthalpy at 298.15 K (kcal/mol): -1523.232289343
Atomization free energy at 298.15 K (kcal/mol): -1406.8431750411