Molecule SMILES: CCC1OCOC1C#N
Rotational constants A, B, C (GHz): 2.15481, 1.48457, 1.00451
Dipole moment mu (Debye): 3.9324
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1210.5576
Zero-point vibrational energy (Hartree): 0.147486
Internal energy at 0 K (Hartree): -439.097663
Internal energy at 298.15 K (Hartree): -439.088675
Enthalpy at 298.15 K (Hartree): -439.087731
Free energy at 298.15 K (Hartree): -439.132132
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -1758.0009764951
Atomization energy at 298.15 K (kcal/mol): -1768.358640049
Atomization enthalpy at 298.15 K (kcal/mol): -1778.434552062
Atomization free energy at 298.15 K (kcal/mol): -1636.497036334