Molecule SMILES: CC1CC11CCC(=O)N1
Rotational constants A, B, C (GHz): 3.75307, 1.05382, 0.95664
Dipole moment mu (Debye): 3.916
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1298.4417
Zero-point vibrational energy (Hartree): 0.171689
Internal energy at 0 K (Hartree): -403.190256
Internal energy at 298.15 K (Hartree): -403.181543
Enthalpy at 298.15 K (Hartree): -403.180599
Free energy at 298.15 K (Hartree): -403.223642
Heat capacity at 298.15 K (cal/mol K): 33.496
Atomization energy at 0 K (kcal/mol): -1952.4371501811
Atomization energy at 298.15 K (kcal/mol): -1964.7451117071
Atomization enthalpy at 298.15 K (kcal/mol): -1976.00701573
Atomization free energy at 298.15 K (kcal/mol): -1817.1386796731