Molecule SMILES: CCC1COC=NC1C
Rotational constants A, B, C (GHz): 2.47696, 1.29927, 0.97612
Dipole moment mu (Debye): 2.2233
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1297.1533
Zero-point vibrational energy (Hartree): 0.195249
Internal energy at 0 K (Hartree): -404.372008
Internal energy at 298.15 K (Hartree): -404.362696
Enthalpy at 298.15 K (Hartree): -404.361752
Free energy at 298.15 K (Hartree): -404.406102
Heat capacity at 298.15 K (cal/mol K): 34.972
Atomization energy at 0 K (kcal/mol): -2066.1455460351
Atomization energy at 298.15 K (kcal/mol): -2079.8547351581
Atomization enthalpy at 298.15 K (kcal/mol): -2092.3026311911
Atomization free energy at 298.15 K (kcal/mol): -1917.920390127