Molecule SMILES: C#CC(=O)N1CCC1
Rotational constants A, B, C (GHz): 3.94981, 1.56732, 1.14641
Dipole moment mu (Debye): 4.2084
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1001.7056
Zero-point vibrational energy (Hartree): 0.118138
Internal energy at 0 K (Hartree): -362.636922
Internal energy at 298.15 K (Hartree): -362.628801
Enthalpy at 298.15 K (Hartree): -362.627857
Free energy at 298.15 K (Hartree): -362.670734
Heat capacity at 298.15 K (cal/mol K): 28.023
Atomization energy at 0 K (kcal/mol): -1509.7483759511
Atomization energy at 298.15 K (kcal/mol): -1517.9844315761
Atomization enthalpy at 298.15 K (kcal/mol): -1526.281983083
Atomization free energy at 298.15 K (kcal/mol): -1410.586266226