Molecule SMILES: CN1C(=O)CC1(C)CO
Rotational constants A, B, C (GHz): 2.49393, 1.26066, 1.10418
Dipole moment mu (Debye): 2.4474
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1203.3978
Zero-point vibrational energy (Hartree): 0.168878
Internal energy at 0 K (Hartree): -440.31005
Internal energy at 298.15 K (Hartree): -440.299886
Enthalpy at 298.15 K (Hartree): -440.298942
Free energy at 298.15 K (Hartree): -440.345145
Heat capacity at 298.15 K (cal/mol K): 36.532
Atomization energy at 0 K (kcal/mol): -1890.933110564
Atomization energy at 298.15 K (kcal/mol): -1902.329929022
Atomization enthalpy at 298.15 K (kcal/mol): -1913.591833045
Atomization free energy at 298.15 K (kcal/mol): -1756.451029265