Molecule SMILES: CN1CC1CC#CC=O
Rotational constants A, B, C (GHz): 4.29642, 0.6479, 0.60085
Dipole moment mu (Debye): 3.5211
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1821.8655
Zero-point vibrational energy (Hartree): 0.145093
Internal energy at 0 K (Hartree): -401.889142
Internal energy at 298.15 K (Hartree): -401.879244
Enthalpy at 298.15 K (Hartree): -401.8783
Free energy at 298.15 K (Hartree): -401.926183
Heat capacity at 298.15 K (cal/mol K): 33.862
Atomization energy at 0 K (kcal/mol): -1763.828025069
Atomization energy at 298.15 K (kcal/mol): -1773.6152829421
Atomization enthalpy at 298.15 K (kcal/mol): -1783.691194955
Atomization free energy at 298.15 K (kcal/mol): -1644.194061728