Molecule SMILES: CC1(O)C2NC2C11CO1
Rotational constants A, B, C (GHz): 2.13479, 1.87491, 1.43056
Dipole moment mu (Debye): 2.5524
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 996.2841
Zero-point vibrational energy (Hartree): 0.145638
Internal energy at 0 K (Hartree): -439.003519
Internal energy at 298.15 K (Hartree): -438.995065
Enthalpy at 298.15 K (Hartree): -438.99412
Free energy at 298.15 K (Hartree): -439.035983
Heat capacity at 298.15 K (cal/mol K): 32.987
Atomization energy at 0 K (kcal/mol): -1698.924769199
Atomization energy at 298.15 K (kcal/mol): -1709.6175225591
Atomization enthalpy at 298.15 K (kcal/mol): -1719.692807063
Atomization free energy at 298.15 K (kcal/mol): -1576.162673493