Molecule SMILES: CC1(CNCC#N)CO1
Rotational constants A, B, C (GHz): 4.16373, 0.68586, 0.66947
Dipole moment mu (Debye): 5.0646
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1703.0769
Zero-point vibrational energy (Hartree): 0.157939
Internal energy at 0 K (Hartree): -419.187659
Internal energy at 298.15 K (Hartree): -419.177888
Enthalpy at 298.15 K (Hartree): -419.176944
Free energy at 298.15 K (Hartree): -419.223337
Heat capacity at 298.15 K (cal/mol K): 34.59
Atomization energy at 0 K (kcal/mol): -1802.203337964
Atomization energy at 298.15 K (kcal/mol): -1812.958214715
Atomization enthalpy at 298.15 K (kcal/mol): -1823.627122733
Atomization free energy at 298.15 K (kcal/mol): -1674.7204920511