Molecule SMILES: CC1(CO1)C1=NC=NO1
Rotational constants A, B, C (GHz): 3.76521, 1.34951, 1.07061
Dipole moment mu (Debye): 2.4415
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1083.0592
Zero-point vibrational energy (Hartree): 0.112374
Internal energy at 0 K (Hartree): -453.925354
Internal energy at 298.15 K (Hartree): -453.917669
Enthalpy at 298.15 K (Hartree): -453.916724
Free energy at 298.15 K (Hartree): -453.958269
Heat capacity at 298.15 K (cal/mol K): 27.885
Atomization energy at 0 K (kcal/mol): -1501.6139767841
Atomization energy at 298.15 K (kcal/mol): -1510.122998824
Atomization enthalpy at 298.15 K (kcal/mol): -1518.419295313
Atomization free energy at 298.15 K (kcal/mol): -1398.883223376