Molecule SMILES: CC1CC11COC(=N)O1
Rotational constants A, B, C (GHz): 3.58049, 1.15119, 1.06122
Dipole moment mu (Debye): 4.351
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1199.4245
Zero-point vibrational energy (Hartree): 0.147606
Internal energy at 0 K (Hartree): -439.094641
Internal energy at 298.15 K (Hartree): -439.086327
Enthalpy at 298.15 K (Hartree): -439.085383
Free energy at 298.15 K (Hartree): -439.127853
Heat capacity at 298.15 K (cal/mol K): 31.271
Atomization energy at 0 K (kcal/mol): -1756.1046442971
Atomization energy at 298.15 K (kcal/mol): -1766.885248917
Atomization enthalpy at 298.15 K (kcal/mol): -1776.96116093
Atomization free energy at 298.15 K (kcal/mol): -1633.8119253231