Molecule SMILES: CCC1(O)CC(C1)=NO
Rotational constants A, B, C (GHz): 3.41731, 0.89454, 0.84782
Dipole moment mu (Debye): 1.7654
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1447.8294
Zero-point vibrational energy (Hartree): 0.167853
Internal energy at 0 K (Hartree): -440.236984
Internal energy at 298.15 K (Hartree): -440.227072
Enthalpy at 298.15 K (Hartree): -440.226128
Free energy at 298.15 K (Hartree): -440.271905
Heat capacity at 298.15 K (cal/mol K): 37.161
Atomization energy at 0 K (kcal/mol): -1845.0835379701
Atomization energy at 298.15 K (kcal/mol): -1856.6384886961
Atomization enthalpy at 298.15 K (kcal/mol): -1867.900392719
Atomization free energy at 298.15 K (kcal/mol): -1710.4922701051