Molecule SMILES: CN1CC1C#CCC=O
Rotational constants A, B, C (GHz): 4.86143, 0.58918, 0.56561
Dipole moment mu (Debye): 2.3548
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1938.814
Zero-point vibrational energy (Hartree): 0.144625
Internal energy at 0 K (Hartree): -401.894262
Internal energy at 298.15 K (Hartree): -401.884314
Enthalpy at 298.15 K (Hartree): -401.88337
Free energy at 298.15 K (Hartree): -401.931499
Heat capacity at 298.15 K (cal/mol K): 34.138
Atomization energy at 0 K (kcal/mol): -1767.0408711491
Atomization energy at 298.15 K (kcal/mol): -1776.7967535721
Atomization enthalpy at 298.15 K (kcal/mol): -1786.872665585
Atomization free energy at 298.15 K (kcal/mol): -1647.529899572