Molecule SMILES: CC1(CO1)C1NC1CO
Rotational constants A, B, C (GHz): 3.08543, 0.96704, 0.94797
Dipole moment mu (Debye): 0.6761
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1345.4903
Zero-point vibrational energy (Hartree): 0.169652
Internal energy at 0 K (Hartree): -440.229012
Internal energy at 298.15 K (Hartree): -440.219472
Enthalpy at 298.15 K (Hartree): -440.218528
Free energy at 298.15 K (Hartree): -440.264326
Heat capacity at 298.15 K (cal/mol K): 35.131
Atomization energy at 0 K (kcal/mol): -1840.0810362221
Atomization energy at 298.15 K (kcal/mol): -1851.869420296
Atomization enthalpy at 298.15 K (kcal/mol): -1863.131324319
Atomization free energy at 298.15 K (kcal/mol): -1705.736379394