Molecule SMILES: C1CCC(C1)C(=O)N
Rotational constants A, B, C (GHz): 4.22781, 1.30655, 1.22663
Dipole moment mu (Debye): 3.3708
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1064.461
Zero-point vibrational energy (Hartree): 0.167112
Internal energy at 0 K (Hartree): -365.120206
Internal energy at 298.15 K (Hartree): -365.111522
Enthalpy at 298.15 K (Hartree): -365.110577
Free energy at 298.15 K (Hartree): -365.155583
Heat capacity at 298.15 K (cal/mol K): 30.709
Atomization energy at 0 K (kcal/mol): -1812.328195679
Atomization energy at 298.15 K (kcal/mol): -1823.765174713
Atomization enthalpy at 298.15 K (kcal/mol): -1834.434082731
Atomization free energy at 298.15 K (kcal/mol): -1687.406213995