Molecule SMILES: CCC1(C)COC=N1
Rotational constants A, B, C (GHz): 3.57246, 1.57148, 1.48086
Dipole moment mu (Debye): 1.3446
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 963.6098
Zero-point vibrational energy (Hartree): 0.165717
Internal energy at 0 K (Hartree): -365.087818
Internal energy at 298.15 K (Hartree): -365.07951
Enthalpy at 298.15 K (Hartree): -365.078565
Free energy at 298.15 K (Hartree): -365.120764
Heat capacity at 298.15 K (cal/mol K): 30.726
Atomization energy at 0 K (kcal/mol): -1792.0044341871
Atomization energy at 298.15 K (kcal/mol): -1803.6773566051
Atomization enthalpy at 298.15 K (kcal/mol): -1814.346264623
Atomization free energy at 298.15 K (kcal/mol): -1665.5569781241