Molecule SMILES: CNC(=O)CC(C)C#C
Rotational constants A, B, C (GHz): 4.08213, 0.74388, 0.70157
Dipole moment mu (Debye): 3.4017
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1671.6481
Zero-point vibrational energy (Hartree): 0.168081
Internal energy at 0 K (Hartree): -403.155611
Internal energy at 298.15 K (Hartree): -403.144661
Enthalpy at 298.15 K (Hartree): -403.143717
Free energy at 298.15 K (Hartree): -403.192776
Heat capacity at 298.15 K (cal/mol K): 38.366
Atomization energy at 0 K (kcal/mol): -1930.697100876
Atomization energy at 298.15 K (kcal/mol): -1941.601324769
Atomization enthalpy at 298.15 K (kcal/mol): -1952.863228792
Atomization free energy at 298.15 K (kcal/mol): -1797.769986879