Molecule SMILES: COC1C2NC2C1C
Rotational constants A, B, C (GHz): 3.29281, 1.79992, 1.41675
Dipole moment mu (Debye): 2.117
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 953.5451
Zero-point vibrational energy (Hartree): 0.165087
Internal energy at 0 K (Hartree): -365.0024
Internal energy at 298.15 K (Hartree): -364.994152
Enthalpy at 298.15 K (Hartree): -364.993208
Free energy at 298.15 K (Hartree): -365.034951
Heat capacity at 298.15 K (cal/mol K): 30.587
Atomization energy at 0 K (kcal/mol): -1738.4038704251
Atomization energy at 298.15 K (kcal/mol): -1750.114443383
Atomization enthalpy at 298.15 K (kcal/mol): -1760.78397891
Atomization free energy at 298.15 K (kcal/mol): -1611.708548307