Molecule SMILES: CNC(=O)CC#CCO
Rotational constants A, B, C (GHz): 2.83097, 0.78028, 0.61875
Dipole moment mu (Debye): 4.5818
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1752.2548
Zero-point vibrational energy (Hartree): 0.145182
Internal energy at 0 K (Hartree): -439.081467
Internal energy at 298.15 K (Hartree): -439.070518
Enthalpy at 298.15 K (Hartree): -439.069574
Free energy at 298.15 K (Hartree): -439.12009
Heat capacity at 298.15 K (cal/mol K): 36.275
Atomization energy at 0 K (kcal/mol): -1747.837840731
Atomization energy at 298.15 K (kcal/mol): -1756.964959136
Atomization enthalpy at 298.15 K (kcal/mol): -1767.040871149
Atomization free energy at 298.15 K (kcal/mol): -1628.940572956