Molecule SMILES: CC(C#N)C1COC1C
Rotational constants A, B, C (GHz): 2.36764, 1.31962, 0.92826
Dipole moment mu (Debye): 2.9203
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1282.1691
Zero-point vibrational energy (Hartree): 0.169997
Internal energy at 0 K (Hartree): -403.151367
Internal energy at 298.15 K (Hartree): -403.141679
Enthalpy at 298.15 K (Hartree): -403.140735
Free energy at 298.15 K (Hartree): -403.186688
Heat capacity at 298.15 K (cal/mol K): 34.753
Atomization energy at 0 K (kcal/mol): -1928.03395268
Atomization energy at 298.15 K (kcal/mol): -1939.7300929311
Atomization enthalpy at 298.15 K (kcal/mol): -1950.991996954
Atomization free energy at 298.15 K (kcal/mol): -1793.949712087