Molecule SMILES: CC12C3OC(C13)C2=NO
Rotational constants A, B, C (GHz): 2.68302, 1.60672, 1.15238
Dipole moment mu (Debye): 2.2219
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1056.4562
Zero-point vibrational energy (Hartree): 0.122683
Internal energy at 0 K (Hartree): -437.765582
Internal energy at 298.15 K (Hartree): -437.757662
Enthalpy at 298.15 K (Hartree): -437.756718
Free energy at 298.15 K (Hartree): -437.797859
Heat capacity at 298.15 K (cal/mol K): 30.334
Atomization energy at 0 K (kcal/mol): -1549.9597801801
Atomization energy at 298.15 K (kcal/mol): -1559.210517858
Atomization enthalpy at 298.15 K (kcal/mol): -1568.100437861
Atomization free energy at 298.15 K (kcal/mol): -1440.4513020631