Molecule SMILES: CC1(C)OC(C#N)C1=O
Rotational constants A, B, C (GHz): 2.73611, 1.25774, 1.12577
Dipole moment mu (Debye): 4.2116
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1142.1291
Zero-point vibrational energy (Hartree): 0.121027
Internal energy at 0 K (Hartree): -437.899012
Internal energy at 298.15 K (Hartree): -437.889762
Enthalpy at 298.15 K (Hartree): -437.888818
Free energy at 298.15 K (Hartree): -437.933353
Heat capacity at 298.15 K (cal/mol K): 32.788
Atomization energy at 0 K (kcal/mol): -1633.6883060501
Atomization energy at 298.15 K (kcal/mol): -1642.104456758
Atomization enthalpy at 298.15 K (kcal/mol): -1650.994376761
Atomization free energy at 298.15 K (kcal/mol): -1525.475006509