Molecule SMILES: C1C2C3CC1OC=NC23
Rotational constants A, B, C (GHz): 2.54899, 2.20229, 1.72018
Dipole moment mu (Debye): 2.3796
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 864.4862
Zero-point vibrational energy (Hartree): 0.152331
Internal energy at 0 K (Hartree): -401.962556
Internal energy at 298.15 K (Hartree): -401.95624
Enthalpy at 298.15 K (Hartree): -401.955296
Free energy at 298.15 K (Hartree): -401.992955
Heat capacity at 298.15 K (cal/mol K): 26.536
Atomization energy at 0 K (kcal/mol): -1809.8959707951
Atomization energy at 298.15 K (kcal/mol): -1821.930965906
Atomization enthalpy at 298.15 K (kcal/mol): -1832.006877919
Atomization free energy at 298.15 K (kcal/mol): -1686.0940926761