Molecule SMILES: CC(C#N)C1(N)COC1
Rotational constants A, B, C (GHz): 2.48906, 1.27213, 1.13127
Dipole moment mu (Debye): 2.6205
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1172.4155
Zero-point vibrational energy (Hartree): 0.158826
Internal energy at 0 K (Hartree): -419.194841
Internal energy at 298.15 K (Hartree): -419.185383
Enthalpy at 298.15 K (Hartree): -419.184439
Free energy at 298.15 K (Hartree): -419.22912
Heat capacity at 298.15 K (cal/mol K): 34.625
Atomization energy at 0 K (kcal/mol): -1806.710107602
Atomization energy at 298.15 K (kcal/mol): -1817.66139467
Atomization enthalpy at 298.15 K (kcal/mol): -1828.330302688
Atomization free energy at 298.15 K (kcal/mol): -1678.3493765981