Molecule SMILES: CN1C2C3(C)OC3C12C
Rotational constants A, B, C (GHz): 2.47223, 1.58039, 1.27289
Dipole moment mu (Debye): 1.7225
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1109.9406
Zero-point vibrational energy (Hartree): 0.167664
Internal energy at 0 K (Hartree): -403.057352
Internal energy at 298.15 K (Hartree): -403.04811
Enthalpy at 298.15 K (Hartree): -403.047166
Free energy at 298.15 K (Hartree): -403.090647
Heat capacity at 298.15 K (cal/mol K): 35.224
Atomization energy at 0 K (kcal/mol): -1869.038694045
Atomization energy at 298.15 K (kcal/mol): -1881.0147033101
Atomization enthalpy at 298.15 K (kcal/mol): -1892.276607333
Atomization free energy at 298.15 K (kcal/mol): -1733.683120218