Molecule SMILES: CC#CC(C=O)N1CC1
Rotational constants A, B, C (GHz): 1.72332, 1.3034, 0.81824
Dipole moment mu (Debye): 3.9044
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1433.0195
Zero-point vibrational energy (Hartree): 0.144318
Internal energy at 0 K (Hartree): -401.891891
Internal energy at 298.15 K (Hartree): -401.88167
Enthalpy at 298.15 K (Hartree): -401.880726
Free energy at 298.15 K (Hartree): -401.929727
Heat capacity at 298.15 K (cal/mol K): 34.459
Atomization energy at 0 K (kcal/mol): -1765.5530473101
Atomization energy at 298.15 K (kcal/mol): -1775.137619776
Atomization enthalpy at 298.15 K (kcal/mol): -1785.213531789
Atomization free energy at 298.15 K (kcal/mol): -1646.4179536241