Molecule SMILES: C1CC(C1)C(=O)N
Rotational constants A, B, C (GHz): 5.66944, 1.73916, 1.68232
Dipole moment mu (Debye): 3.4019
Isotropic polarizability alpha (Bohr^3): 61.32
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 802.9662
Zero-point vibrational energy (Hartree): 0.137487
Internal energy at 0 K (Hartree): -325.804528
Internal energy at 298.15 K (Hartree): -325.796982
Enthalpy at 298.15 K (Hartree): -325.796038
Free energy at 298.15 K (Hartree): -325.837212
Heat capacity at 298.15 K (cal/mol K): 26.655
Atomization energy at 0 K (kcal/mol): -1518.428080439
Atomization energy at 298.15 K (kcal/mol): -1527.912878974
Atomization enthalpy at 298.15 K (kcal/mol): -1536.804053995
Atomization free energy at 298.15 K (kcal/mol): -1414.314297195