Molecule SMILES: CCC#CC(=O)C1CN1
Rotational constants A, B, C (GHz): 3.96994, 0.67764, 0.60754
Dipole moment mu (Debye): 3.8037
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1856.1159
Zero-point vibrational energy (Hartree): 0.146434
Internal energy at 0 K (Hartree): -401.91624
Internal energy at 298.15 K (Hartree): -401.906456
Enthalpy at 298.15 K (Hartree): -401.905512
Free energy at 298.15 K (Hartree): -401.953197
Heat capacity at 298.15 K (cal/mol K): 33.656
Atomization energy at 0 K (kcal/mol): -1780.8322639511
Atomization energy at 298.15 K (kcal/mol): -1790.6910578501
Atomization enthalpy at 298.15 K (kcal/mol): -1800.766969863
Atomization free energy at 298.15 K (kcal/mol): -1661.145589854