Molecule SMILES: COCc1c(ocn1)N
Rotational constants A, B, C (GHz): 3.53088, 1.11307, 0.86215
Dipole moment mu (Debye): 2.2063
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1308.4075
Zero-point vibrational energy (Hartree): 0.136357
Internal energy at 0 K (Hartree): -455.160789
Internal energy at 298.15 K (Hartree): -455.151916
Enthalpy at 298.15 K (Hartree): -455.150972
Free energy at 298.15 K (Hartree): -455.195129
Heat capacity at 298.15 K (cal/mol K): 31.612
Atomization energy at 0 K (kcal/mol): -1649.0089382851
Atomization energy at 298.15 K (kcal/mol): -1658.5495851211
Atomization enthalpy at 298.15 K (kcal/mol): -1668.0325011291
Atomization free energy at 298.15 K (kcal/mol): -1533.80142343