Molecule SMILES: CC12CC1CC(=O)CN2
Rotational constants A, B, C (GHz): 3.34087, 1.29559, 1.10228
Dipole moment mu (Debye): 2.9992
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1155.8516
Zero-point vibrational energy (Hartree): 0.171657
Internal energy at 0 K (Hartree): -403.157407
Internal energy at 298.15 K (Hartree): -403.149053
Enthalpy at 298.15 K (Hartree): -403.148109
Free energy at 298.15 K (Hartree): -403.190203
Heat capacity at 298.15 K (cal/mol K): 33.018
Atomization energy at 0 K (kcal/mol): -1931.82410704
Atomization energy at 298.15 K (kcal/mol): -1944.3573442971
Atomization enthalpy at 298.15 K (kcal/mol): -1955.61924832
Atomization free energy at 298.15 K (kcal/mol): -1796.1554062221