Molecule SMILES: CC1(CC1)N=CNC=O
Rotational constants A, B, C (GHz): 3.88717, 0.7524, 0.70761
Dipole moment mu (Debye): 1.9065
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1643.0047
Zero-point vibrational energy (Hartree): 0.158065
Internal energy at 0 K (Hartree): -419.226065
Internal energy at 298.15 K (Hartree): -419.216601
Enthalpy at 298.15 K (Hartree): -419.215657
Free energy at 298.15 K (Hartree): -419.261019
Heat capacity at 298.15 K (cal/mol K): 34.5
Atomization energy at 0 K (kcal/mol): -1826.303448618
Atomization energy at 298.15 K (kcal/mol): -1837.2509706321
Atomization enthalpy at 298.15 K (kcal/mol): -1847.9198786501
Atomization free energy at 298.15 K (kcal/mol): -1698.366286189