Molecule SMILES: C1OC2C=CCC22NC12
Rotational constants A, B, C (GHz): 2.85309, 1.9097, 1.37711
Dipole moment mu (Debye): 2.9351
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 951.7452
Zero-point vibrational energy (Hartree): 0.150581
Internal energy at 0 K (Hartree): -401.931803
Internal energy at 298.15 K (Hartree): -401.924951
Enthalpy at 298.15 K (Hartree): -401.924007
Free energy at 298.15 K (Hartree): -401.96296
Heat capacity at 298.15 K (cal/mol K): 27.814
Atomization energy at 0 K (kcal/mol): -1790.5981865181
Atomization energy at 298.15 K (kcal/mol): -1802.2968368051
Atomization enthalpy at 298.15 K (kcal/mol): -1812.372748818
Atomization free energy at 298.15 K (kcal/mol): -1667.271960221