Molecule SMILES: CN1CC(=O)C2(C)CC12
Rotational constants A, B, C (GHz): 2.67779, 1.52713, 1.11823
Dipole moment mu (Debye): 2.9882
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1145.0511
Zero-point vibrational energy (Hartree): 0.170342
Internal energy at 0 K (Hartree): -403.157408
Internal energy at 298.15 K (Hartree): -403.14855
Enthalpy at 298.15 K (Hartree): -403.147606
Free energy at 298.15 K (Hartree): -403.190554
Heat capacity at 298.15 K (cal/mol K): 33.763
Atomization energy at 0 K (kcal/mol): -1931.824734549
Atomization energy at 298.15 K (kcal/mol): -1944.04170727
Atomization enthalpy at 298.15 K (kcal/mol): -1955.303611293
Atomization free energy at 298.15 K (kcal/mol): -1796.375661881