Molecule SMILES: C1C2NC22COCC=C12
Rotational constants A, B, C (GHz): 3.22436, 1.65278, 1.22343
Dipole moment mu (Debye): 2.2816
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1018.2044
Zero-point vibrational energy (Hartree): 0.15014
Internal energy at 0 K (Hartree): -401.89721
Internal energy at 298.15 K (Hartree): -401.890194
Enthalpy at 298.15 K (Hartree): -401.88925
Free energy at 298.15 K (Hartree): -401.928393
Heat capacity at 298.15 K (cal/mol K): 28.449
Atomization energy at 0 K (kcal/mol): -1768.890767681
Atomization energy at 298.15 K (kcal/mol): -1780.4865064921
Atomization enthalpy at 298.15 K (kcal/mol): -1790.562418505
Atomization free energy at 298.15 K (kcal/mol): -1645.5808566181