Molecule SMILES: CC1COC2=CNN=C12
Rotational constants A, B, C (GHz): 2.99682, 1.64262, 1.114
Dipole moment mu (Debye): 0.4951
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1065.2356
Zero-point vibrational energy (Hartree): 0.138833
Internal energy at 0 K (Hartree): -418.018471
Internal energy at 298.15 K (Hartree): -418.01092
Enthalpy at 298.15 K (Hartree): -418.009976
Free energy at 298.15 K (Hartree): -418.050582
Heat capacity at 298.15 K (cal/mol K): 28.938
Atomization energy at 0 K (kcal/mol): -1696.378965186
Atomization energy at 298.15 K (kcal/mol): -1706.749806429
Atomization enthalpy at 298.15 K (kcal/mol): -1716.232722437
Atomization free energy at 298.15 K (kcal/mol): -1580.0287564421