Molecule SMILES: CC1C2OCC1C(=N)O2
Rotational constants A, B, C (GHz): 2.98665, 1.52951, 1.4606
Dipole moment mu (Debye): 2.5906
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 987.9891
Zero-point vibrational energy (Hartree): 0.150212
Internal energy at 0 K (Hartree): -439.110462
Internal energy at 298.15 K (Hartree): -439.103173
Enthalpy at 298.15 K (Hartree): -439.102228
Free energy at 298.15 K (Hartree): -439.141984
Heat capacity at 298.15 K (cal/mol K): 29.002
Atomization energy at 0 K (kcal/mol): -1766.0324641861
Atomization energy at 298.15 K (kcal/mol): -1777.4562655311
Atomization enthalpy at 298.15 K (kcal/mol): -1787.531550035
Atomization free energy at 298.15 K (kcal/mol): -1642.679255002