Molecule SMILES: CC1OC(C#N)C1(C)N
Rotational constants A, B, C (GHz): 2.22861, 1.374, 1.17013
Dipole moment mu (Debye): 4.8116
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1164.3483
Zero-point vibrational energy (Hartree): 0.157751
Internal energy at 0 K (Hartree): -419.200539
Internal energy at 298.15 K (Hartree): -419.190809
Enthalpy at 298.15 K (Hartree): -419.189864
Free energy at 298.15 K (Hartree): -419.235225
Heat capacity at 298.15 K (cal/mol K): 35.693
Atomization energy at 0 K (kcal/mol): -1810.285653884
Atomization energy at 298.15 K (kcal/mol): -1821.0662585041
Atomization enthalpy at 298.15 K (kcal/mol): -1831.734539013
Atomization free energy at 298.15 K (kcal/mol): -1682.1803190431