Molecule SMILES: CC1NC11C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.80725, 1.36502, 1.24069
Dipole moment mu (Debye): 1.9916
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1126.6051
Zero-point vibrational energy (Hartree): 0.170682
Internal energy at 0 K (Hartree): -403.072454
Internal energy at 298.15 K (Hartree): -403.063928
Enthalpy at 298.15 K (Hartree): -403.062984
Free energy at 298.15 K (Hartree): -403.10513
Heat capacity at 298.15 K (cal/mol K): 33.612
Atomization energy at 0 K (kcal/mol): -1878.515334963
Atomization energy at 298.15 K (kcal/mol): -1890.940640672
Atomization enthalpy at 298.15 K (kcal/mol): -1902.202544695
Atomization free energy at 298.15 K (kcal/mol): -1742.771333065