Molecule SMILES: CCC12CC(=O)C1(C)N2
Rotational constants A, B, C (GHz): 2.82046, 1.231, 1.00257
Dipole moment mu (Debye): 3.9556
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1262.6453
Zero-point vibrational energy (Hartree): 0.169054
Internal energy at 0 K (Hartree): -403.13681
Internal energy at 298.15 K (Hartree): -403.1273
Enthalpy at 298.15 K (Hartree): -403.126356
Free energy at 298.15 K (Hartree): -403.171182
Heat capacity at 298.15 K (cal/mol K): 35.17
Atomization energy at 0 K (kcal/mol): -1918.8993041671
Atomization energy at 298.15 K (kcal/mol): -1930.7071410201
Atomization enthalpy at 298.15 K (kcal/mol): -1941.969045043
Atomization free energy at 298.15 K (kcal/mol): -1784.219557533