Molecule SMILES: C1OC11C=CCC2NC12
Rotational constants A, B, C (GHz): 2.95411, 1.60089, 1.21705
Dipole moment mu (Debye): 1.6195
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1042.9665
Zero-point vibrational energy (Hartree): 0.149627
Internal energy at 0 K (Hartree): -401.914799
Internal energy at 298.15 K (Hartree): -401.907537
Enthalpy at 298.15 K (Hartree): -401.906593
Free energy at 298.15 K (Hartree): -401.946487
Heat capacity at 298.15 K (cal/mol K): 29.185
Atomization energy at 0 K (kcal/mol): -1779.9280234821
Atomization energy at 298.15 K (kcal/mol): -1791.369395079
Atomization enthalpy at 298.15 K (kcal/mol): -1801.445307092
Atomization free energy at 298.15 K (kcal/mol): -1656.935004464