Molecule SMILES: COC12C3CN=C1NC23
Rotational constants A, B, C (GHz): 3.03942, 1.57363, 1.38146
Dipole moment mu (Debye): 3.347
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 990.6832
Zero-point vibrational energy (Hartree): 0.13497
Internal energy at 0 K (Hartree): -417.844922
Internal energy at 298.15 K (Hartree): -417.837229
Enthalpy at 298.15 K (Hartree): -417.836285
Free energy at 298.15 K (Hartree): -417.877046
Heat capacity at 298.15 K (cal/mol K): 29.686
Atomization energy at 0 K (kcal/mol): -1587.475405745
Atomization energy at 298.15 K (kcal/mol): -1597.7571407101
Atomization enthalpy at 298.15 K (kcal/mol): -1607.240056718
Atomization free energy at 298.15 K (kcal/mol): -1471.133354618