Molecule SMILES: CC#CC1CC(=O)CN1
Rotational constants A, B, C (GHz): 2.91184, 0.94557, 0.87421
Dipole moment mu (Debye): 3.1173
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1420.3917
Zero-point vibrational energy (Hartree): 0.147129
Internal energy at 0 K (Hartree): -401.943914
Internal energy at 298.15 K (Hartree): -401.934656
Enthalpy at 298.15 K (Hartree): -401.933712
Free energy at 298.15 K (Hartree): -401.979777
Heat capacity at 298.15 K (cal/mol K): 32.823
Atomization energy at 0 K (kcal/mol): -1798.1979480171
Atomization energy at 298.15 K (kcal/mol): -1808.3868116501
Atomization enthalpy at 298.15 K (kcal/mol): -1818.462723663
Atomization free energy at 298.15 K (kcal/mol): -1677.8247790741