Molecule SMILES: CCC1=NC(C)CO1
Rotational constants A, B, C (GHz): 4.29441, 1.31353, 1.18722
Dipole moment mu (Debye): 1.1408
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1111.1835
Zero-point vibrational energy (Hartree): 0.165779
Internal energy at 0 K (Hartree): -365.097887
Internal energy at 298.15 K (Hartree): -365.089313
Enthalpy at 298.15 K (Hartree): -365.088369
Free energy at 298.15 K (Hartree): -365.131726
Heat capacity at 298.15 K (cal/mol K): 30.647
Atomization energy at 0 K (kcal/mol): -1798.322822308
Atomization energy at 298.15 K (kcal/mol): -1809.828827332
Atomization enthalpy at 298.15 K (kcal/mol): -1820.498362859
Atomization free energy at 298.15 K (kcal/mol): -1672.435731782