Molecule SMILES: NC1(CO)COC1C#N
Rotational constants A, B, C (GHz): 2.97325, 1.16875, 1.01031
Dipole moment mu (Debye): 5.9571
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1191.6375
Zero-point vibrational energy (Hartree): 0.134969
Internal energy at 0 K (Hartree): -455.113592
Internal energy at 298.15 K (Hartree): -455.104128
Enthalpy at 298.15 K (Hartree): -455.103183
Free energy at 298.15 K (Hartree): -455.148435
Heat capacity at 298.15 K (cal/mol K): 33.537
Atomization energy at 0 K (kcal/mol): -1619.392396012
Atomization energy at 298.15 K (kcal/mol): -1628.562185029
Atomization enthalpy at 298.15 K (kcal/mol): -1638.044473528
Atomization free energy at 298.15 K (kcal/mol): -1504.500518184