Molecule SMILES: CC1(OC=N)C2COC12
Rotational constants A, B, C (GHz): 4.14882, 1.01376, 0.95628
Dipole moment mu (Debye): 3.4481
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1266.8717
Zero-point vibrational energy (Hartree): 0.146054
Internal energy at 0 K (Hartree): -439.027623
Internal energy at 298.15 K (Hartree): -439.018984
Enthalpy at 298.15 K (Hartree): -439.01804
Free energy at 298.15 K (Hartree): -439.061134
Heat capacity at 298.15 K (cal/mol K): 32.053
Atomization energy at 0 K (kcal/mol): -1714.0502461351
Atomization energy at 298.15 K (kcal/mol): -1724.6269103301
Atomization enthalpy at 298.15 K (kcal/mol): -1734.702822343
Atomization free energy at 298.15 K (kcal/mol): -1591.945152352