Molecule SMILES: COC1CC(C1)NC=O
Rotational constants A, B, C (GHz): 4.04014, 0.7546, 0.71884
Dipole moment mu (Debye): 4.3422
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1628.1596
Zero-point vibrational energy (Hartree): 0.170054
Internal energy at 0 K (Hartree): -440.288419
Internal energy at 298.15 K (Hartree): -440.278805
Enthalpy at 298.15 K (Hartree): -440.277861
Free energy at 298.15 K (Hartree): -440.324188
Heat capacity at 298.15 K (cal/mol K): 34.297
Atomization energy at 0 K (kcal/mol): -1877.359463385
Atomization energy at 298.15 K (kcal/mol): -1889.101411793
Atomization enthalpy at 298.15 K (kcal/mol): -1900.363315816
Atomization free energy at 298.15 K (kcal/mol): -1743.300323152