Molecule SMILES: CC1C2N(C)C1C2(C)O
Rotational constants A, B, C (GHz): 2.21598, 1.69593, 1.1013
Dipole moment mu (Debye): 2.066
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1189.2967
Zero-point vibrational energy (Hartree): 0.191427
Internal energy at 0 K (Hartree): -404.263029
Internal energy at 298.15 K (Hartree): -404.253203
Enthalpy at 298.15 K (Hartree): -404.252259
Free energy at 298.15 K (Hartree): -404.296913
Heat capacity at 298.15 K (cal/mol K): 37.879
Atomization energy at 0 K (kcal/mol): -1997.7602427241
Atomization energy at 298.15 K (kcal/mol): -2011.146892221
Atomization enthalpy at 298.15 K (kcal/mol): -2023.594788254
Atomization free energy at 298.15 K (kcal/mol): -1849.4033099261