Molecule SMILES: N=C1OC23CC2(CC3)O1
Rotational constants A, B, C (GHz): 3.63473, 1.52823, 1.46163
Dipole moment mu (Debye): 3.8266
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 939.8374
Zero-point vibrational energy (Hartree): 0.125244
Internal energy at 0 K (Hartree): -437.846302
Internal energy at 298.15 K (Hartree): -437.839516
Enthalpy at 298.15 K (Hartree): -437.838572
Free energy at 298.15 K (Hartree): -437.877361
Heat capacity at 298.15 K (cal/mol K): 27.518
Atomization energy at 0 K (kcal/mol): -1600.61230666
Atomization energy at 298.15 K (kcal/mol): -1610.5746395441
Atomization enthalpy at 298.15 K (kcal/mol): -1619.464559547
Atomization free energy at 298.15 K (kcal/mol): -1490.3395225811