Molecule SMILES: CC1NC11CC(O)C1C
Rotational constants A, B, C (GHz): 2.92338, 1.0854, 0.99662
Dipole moment mu (Debye): 2.1052
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1323.5982
Zero-point vibrational energy (Hartree): 0.193007
Internal energy at 0 K (Hartree): -404.315961
Internal energy at 298.15 K (Hartree): -404.306164
Enthalpy at 298.15 K (Hartree): -404.305219
Free energy at 298.15 K (Hartree): -404.350364
Heat capacity at 298.15 K (cal/mol K): 37.201
Atomization energy at 0 K (kcal/mol): -2030.9755491121
Atomization energy at 298.15 K (kcal/mol): -2044.3803963701
Atomization enthalpy at 298.15 K (kcal/mol): -2056.827664894
Atomization free energy at 298.15 K (kcal/mol): -1882.944293485