Molecule SMILES: C1NC11C=CCC2OC12
Rotational constants A, B, C (GHz): 2.98453, 1.5999, 1.22462
Dipole moment mu (Debye): 1.2035
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1040.1494
Zero-point vibrational energy (Hartree): 0.149574
Internal energy at 0 K (Hartree): -401.91562
Internal energy at 298.15 K (Hartree): -401.908354
Enthalpy at 298.15 K (Hartree): -401.90741
Free energy at 298.15 K (Hartree): -401.947297
Heat capacity at 298.15 K (cal/mol K): 29.15
Atomization energy at 0 K (kcal/mol): -1780.443208371
Atomization energy at 298.15 K (kcal/mol): -1791.882069932
Atomization enthalpy at 298.15 K (kcal/mol): -1801.957981945
Atomization free energy at 298.15 K (kcal/mol): -1657.443286754