Molecule SMILES: COCC1CC1(N)C#N
Rotational constants A, B, C (GHz): 3.94864, 0.76813, 0.72673
Dipole moment mu (Debye): 5.0818
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1602.1385
Zero-point vibrational energy (Hartree): 0.157724
Internal energy at 0 K (Hartree): -419.180253
Internal energy at 298.15 K (Hartree): -419.170067
Enthalpy at 298.15 K (Hartree): -419.169122
Free energy at 298.15 K (Hartree): -419.216031
Heat capacity at 298.15 K (cal/mol K): 35.792
Atomization energy at 0 K (kcal/mol): -1797.5560063101
Atomization energy at 298.15 K (kcal/mol): -1808.0504668261
Atomization enthalpy at 298.15 K (kcal/mol): -1818.718747335
Atomization free energy at 298.15 K (kcal/mol): -1670.135911297