Molecule SMILES: CC1CCC(=O)NC1
Rotational constants A, B, C (GHz): 4.47763, 1.43476, 1.14359
Dipole moment mu (Debye): 3.939
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1056.7934
Zero-point vibrational energy (Hartree): 0.167706
Internal energy at 0 K (Hartree): -365.12242
Internal energy at 298.15 K (Hartree): -365.114531
Enthalpy at 298.15 K (Hartree): -365.113586
Free energy at 298.15 K (Hartree): -365.154608
Heat capacity at 298.15 K (cal/mol K): 29.943
Atomization energy at 0 K (kcal/mol): -1813.717500605
Atomization energy at 298.15 K (kcal/mol): -1825.6533492941
Atomization enthalpy at 298.15 K (kcal/mol): -1836.322257312
Atomization free energy at 298.15 K (kcal/mol): -1686.7943927201