Molecule SMILES: CC12CC3OC1C1C3N21
Rotational constants A, B, C (GHz): 2.86883, 2.09126, 1.86768
Dipole moment mu (Debye): 0.3668
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 841.6448
Zero-point vibrational energy (Hartree): 0.15044
Internal energy at 0 K (Hartree): -401.916872
Internal energy at 298.15 K (Hartree): -401.910608
Enthalpy at 298.15 K (Hartree): -401.909664
Free energy at 298.15 K (Hartree): -401.947045
Heat capacity at 298.15 K (cal/mol K): 26.912
Atomization energy at 0 K (kcal/mol): -1781.2288496391
Atomization energy at 298.15 K (kcal/mol): -1793.2964752181
Atomization enthalpy at 298.15 K (kcal/mol): -1803.372387231
Atomization free energy at 298.15 K (kcal/mol): -1657.285154486