Molecule SMILES: COCC(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.35826, 1.01963, 0.75204
Dipole moment mu (Debye): 4.6157
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1541.2804
Zero-point vibrational energy (Hartree): 0.169653
Internal energy at 0 K (Hartree): -403.137044
Internal energy at 298.15 K (Hartree): -403.127051
Enthalpy at 298.15 K (Hartree): -403.126107
Free energy at 298.15 K (Hartree): -403.172967
Heat capacity at 298.15 K (cal/mol K): 35.077
Atomization energy at 0 K (kcal/mol): -1919.0461412731
Atomization energy at 298.15 K (kcal/mol): -1930.550891279
Atomization enthalpy at 298.15 K (kcal/mol): -1941.812795302
Atomization free energy at 298.15 K (kcal/mol): -1785.3396610981