Molecule SMILES: CC1(O)CN2CC12
Rotational constants A, B, C (GHz): 4.57056, 2.4829, 2.21724
Dipole moment mu (Debye): 2.551
Isotropic polarizability alpha (Bohr^3): 59.86
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 669.6086
Zero-point vibrational energy (Hartree): 0.136195
Internal energy at 0 K (Hartree): -325.725266
Internal energy at 298.15 K (Hartree): -325.718471
Enthalpy at 298.15 K (Hartree): -325.717527
Free energy at 298.15 K (Hartree): -325.755329
Heat capacity at 298.15 K (cal/mol K): 26.471
Atomization energy at 0 K (kcal/mol): -1468.690462081
Atomization energy at 298.15 K (kcal/mol): -1478.646519875
Atomization enthalpy at 298.15 K (kcal/mol): -1487.537694896
Atomization free energy at 298.15 K (kcal/mol): -1362.931977748