Molecule SMILES: CNC(=O)C#CCOC
Rotational constants A, B, C (GHz): 6.80581, 0.50478, 0.47414
Dipole moment mu (Debye): 4.8461
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 2301.3148
Zero-point vibrational energy (Hartree): 0.144683
Internal energy at 0 K (Hartree): -439.066905
Internal energy at 298.15 K (Hartree): -439.055872
Enthalpy at 298.15 K (Hartree): -439.054927
Free energy at 298.15 K (Hartree): -439.10572
Heat capacity at 298.15 K (cal/mol K): 35.881
Atomization energy at 0 K (kcal/mol): -1738.7000546731
Atomization energy at 298.15 K (kcal/mol): -1747.774462322
Atomization enthalpy at 298.15 K (kcal/mol): -1757.849746826
Atomization free energy at 298.15 K (kcal/mol): -1619.923268626