Molecule SMILES: COC1C2NC(C=O)C12
Rotational constants A, B, C (GHz): 2.43114, 1.45835, 1.17016
Dipole moment mu (Debye): 4.1083
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1114.3098
Zero-point vibrational energy (Hartree): 0.146198
Internal energy at 0 K (Hartree): -439.020035
Internal energy at 298.15 K (Hartree): -439.011241
Enthalpy at 298.15 K (Hartree): -439.010297
Free energy at 298.15 K (Hartree): -439.054427
Heat capacity at 298.15 K (cal/mol K): 31.712
Atomization energy at 0 K (kcal/mol): -1709.2887078431
Atomization energy at 298.15 K (kcal/mol): -1719.768108143
Atomization enthalpy at 298.15 K (kcal/mol): -1729.844020156
Atomization free energy at 298.15 K (kcal/mol): -1587.736449489