Molecule SMILES: COC(C)C1=NC=NO1
Rotational constants A, B, C (GHz): 2.90469, 1.24292, 1.08723
Dipole moment mu (Debye): 1.7997
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1171.2784
Zero-point vibrational energy (Hartree): 0.135211
Internal energy at 0 K (Hartree): -455.136708
Internal energy at 298.15 K (Hartree): -455.127871
Enthalpy at 298.15 K (Hartree): -455.126927
Free energy at 298.15 K (Hartree): -455.171551
Heat capacity at 298.15 K (cal/mol K): 30.718
Atomization energy at 0 K (kcal/mol): -1633.8978940561
Atomization energy at 298.15 K (kcal/mol): -1643.4611312161
Atomization enthalpy at 298.15 K (kcal/mol): -1652.9440472241
Atomization free energy at 298.15 K (kcal/mol): -1519.0060162281