Molecule SMILES: CC(=O)N1CCC12CC2
Rotational constants A, B, C (GHz): 2.55798, 1.50764, 1.04712
Dipole moment mu (Debye): 3.7472
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1190.159
Zero-point vibrational energy (Hartree): 0.169871
Internal energy at 0 K (Hartree): -403.155815
Internal energy at 298.15 K (Hartree): -403.146463
Enthalpy at 298.15 K (Hartree): -403.145519
Free energy at 298.15 K (Hartree): -403.190692
Heat capacity at 298.15 K (cal/mol K): 33.981
Atomization energy at 0 K (kcal/mol): -1930.825112712
Atomization energy at 298.15 K (kcal/mol): -1942.732095987
Atomization enthalpy at 298.15 K (kcal/mol): -1953.99400001
Atomization free energy at 298.15 K (kcal/mol): -1796.4622581231