Molecule SMILES: CC1NC1C#CCC=O
Rotational constants A, B, C (GHz): 3.63452, 0.66238, 0.58854
Dipole moment mu (Debye): 3.5361
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1851.177
Zero-point vibrational energy (Hartree): 0.144989
Internal energy at 0 K (Hartree): -401.903836
Internal energy at 298.15 K (Hartree): -401.893832
Enthalpy at 298.15 K (Hartree): -401.892888
Free energy at 298.15 K (Hartree): -401.941596
Heat capacity at 298.15 K (cal/mol K): 34.302
Atomization energy at 0 K (kcal/mol): -1773.0486423151
Atomization energy at 298.15 K (kcal/mol): -1782.769384234
Atomization enthalpy at 298.15 K (kcal/mol): -1792.845296247
Atomization free energy at 298.15 K (kcal/mol): -1653.865857945