Molecule SMILES: CC1C2C3OC3(C)CN12
Rotational constants A, B, C (GHz): 2.80904, 1.54689, 1.35905
Dipole moment mu (Debye): 2.7839
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1048.0582
Zero-point vibrational energy (Hartree): 0.17115
Internal energy at 0 K (Hartree): -403.116704
Internal energy at 298.15 K (Hartree): -403.108507
Enthalpy at 298.15 K (Hartree): -403.107562
Free energy at 298.15 K (Hartree): -403.148934
Heat capacity at 298.15 K (cal/mol K): 32.411
Atomization energy at 0 K (kcal/mol): -1906.2826082131
Atomization energy at 298.15 K (kcal/mol): -1918.914364383
Atomization enthalpy at 298.15 K (kcal/mol): -1930.175640897
Atomization free energy at 298.15 K (kcal/mol): -1770.258737301