Molecule SMILES: CC(C)C1=COC(=N)O1
Rotational constants A, B, C (GHz): 3.40305, 1.06321, 0.98424
Dipole moment mu (Debye): 3.8223
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1285.3172
Zero-point vibrational energy (Hartree): 0.146889
Internal energy at 0 K (Hartree): -439.115711
Internal energy at 298.15 K (Hartree): -439.106898
Enthalpy at 298.15 K (Hartree): -439.105954
Free energy at 298.15 K (Hartree): -439.149529
Heat capacity at 298.15 K (cal/mol K): 32.67
Atomization energy at 0 K (kcal/mol): -1769.3262589271
Atomization energy at 298.15 K (kcal/mol): -1779.793736556
Atomization enthalpy at 298.15 K (kcal/mol): -1789.869648569
Atomization free energy at 298.15 K (kcal/mol): -1647.413810407