Molecule SMILES: CC1=C(CO)C2NC2C1
Rotational constants A, B, C (GHz): 2.65185, 1.37395, 0.9826
Dipole moment mu (Debye): 1.7787
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1232.8367
Zero-point vibrational energy (Hartree): 0.17102
Internal energy at 0 K (Hartree): -403.128728
Internal energy at 298.15 K (Hartree): -403.119683
Enthalpy at 298.15 K (Hartree): -403.118739
Free energy at 298.15 K (Hartree): -403.16272
Heat capacity at 298.15 K (cal/mol K): 33.931
Atomization energy at 0 K (kcal/mol): -1913.8277764291
Atomization energy at 298.15 K (kcal/mol): -1925.927404967
Atomization enthalpy at 298.15 K (kcal/mol): -1937.18930899
Atomization free energy at 298.15 K (kcal/mol): -1778.909576375