Molecule SMILES: CC1(O)C2NC1C21CN1
Rotational constants A, B, C (GHz): 3.21537, 1.50635, 1.18537
Dipole moment mu (Debye): 2.2871
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1072.9168
Zero-point vibrational energy (Hartree): 0.159024
Internal energy at 0 K (Hartree): -419.095955
Internal energy at 298.15 K (Hartree): -419.08771
Enthalpy at 298.15 K (Hartree): -419.086766
Free energy at 298.15 K (Hartree): -419.128043
Heat capacity at 298.15 K (cal/mol K): 33.045
Atomization energy at 0 K (kcal/mol): -1744.658252628
Atomization energy at 298.15 K (kcal/mol): -1756.370708113
Atomization enthalpy at 298.15 K (kcal/mol): -1767.039616131
Atomization free energy at 298.15 K (kcal/mol): -1614.922649405