Molecule SMILES: COC=NC1C(C)C1C
Rotational constants A, B, C (GHz): 3.28915, 0.7507, 0.70235
Dipole moment mu (Debye): 2.6985
Isotropic polarizability alpha (Bohr^3): 91.1
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1751.702
Zero-point vibrational energy (Hartree): 0.19131
Internal energy at 0 K (Hartree): -404.334189
Internal energy at 298.15 K (Hartree): -404.323197
Enthalpy at 298.15 K (Hartree): -404.322253
Free energy at 298.15 K (Hartree): -404.371446
Heat capacity at 298.15 K (cal/mol K): 38.158
Atomization energy at 0 K (kcal/mol): -2042.413783164
Atomization energy at 298.15 K (kcal/mol): -2055.068757167
Atomization enthalpy at 298.15 K (kcal/mol): -2067.5166532
Atomization free energy at 298.15 K (kcal/mol): -1896.173438223