Molecule SMILES: CC1(C)C(O)C1OC=N
Rotational constants A, B, C (GHz): 2.42672, 1.14268, 0.98419
Dipole moment mu (Debye): 3.5092
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1312.3681
Zero-point vibrational energy (Hartree): 0.167834
Internal energy at 0 K (Hartree): -440.2634
Internal energy at 298.15 K (Hartree): -440.253028
Enthalpy at 298.15 K (Hartree): -440.252084
Free energy at 298.15 K (Hartree): -440.298903
Heat capacity at 298.15 K (cal/mol K): 37.217
Atomization energy at 0 K (kcal/mol): -1861.6598157141
Atomization energy at 298.15 K (kcal/mol): -1872.9261123
Atomization enthalpy at 298.15 K (kcal/mol): -1884.1880163231
Atomization free energy at 298.15 K (kcal/mol): -1727.433758087