Molecule SMILES: Cc1cn[nH]c1OC
Rotational constants A, B, C (GHz): 3.18016, 1.98183, 1.30314
Dipole moment mu (Debye): 2.7976
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 933.3351
Zero-point vibrational energy (Hartree): 0.131088
Internal energy at 0 K (Hartree): -379.93198
Internal energy at 298.15 K (Hartree): -379.92377
Enthalpy at 298.15 K (Hartree): -379.922825
Free energy at 298.15 K (Hartree): -379.965427
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1545.9531352151
Atomization energy at 298.15 K (kcal/mol): -1555.0212677741
Atomization enthalpy at 298.15 K (kcal/mol): -1563.911187777
Atomization free energy at 298.15 K (kcal/mol): -1439.5683969