Molecule SMILES: CC1OC(=O)C2(N)CC12
Rotational constants A, B, C (GHz): 2.67719, 1.59078, 1.15382
Dipole moment mu (Debye): 3.3184
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1086.5235
Zero-point vibrational energy (Hartree): 0.148472
Internal energy at 0 K (Hartree): -439.120264
Internal energy at 298.15 K (Hartree): -439.111904
Enthalpy at 298.15 K (Hartree): -439.11096
Free energy at 298.15 K (Hartree): -439.152858
Heat capacity at 298.15 K (cal/mol K): 32.097
Atomization energy at 0 K (kcal/mol): -1772.1833074041
Atomization energy at 298.15 K (kcal/mol): -1782.93504661
Atomization enthalpy at 298.15 K (kcal/mol): -1793.010958623
Atomization free energy at 298.15 K (kcal/mol): -1649.502787868