Molecule SMILES: CC12CC3COC1CN23
Rotational constants A, B, C (GHz): 2.7988, 1.8672, 1.65901
Dipole moment mu (Debye): 0.3472
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 930.1063
Zero-point vibrational energy (Hartree): 0.173329
Internal energy at 0 K (Hartree): -403.104062
Internal energy at 298.15 K (Hartree): -403.096988
Enthalpy at 298.15 K (Hartree): -403.096044
Free energy at 298.15 K (Hartree): -403.134908
Heat capacity at 298.15 K (cal/mol K): 29.836
Atomization energy at 0 K (kcal/mol): -1898.3496394351
Atomization energy at 298.15 K (kcal/mol): -1911.6860882121
Atomization enthalpy at 298.15 K (kcal/mol): -1922.947992235
Atomization free energy at 298.15 K (kcal/mol): -1761.4572960671