Molecule SMILES: C1NC11CC=CC2OC12
Rotational constants A, B, C (GHz): 2.88469, 1.65134, 1.29455
Dipole moment mu (Debye): 0.912
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1010.3159
Zero-point vibrational energy (Hartree): 0.149601
Internal energy at 0 K (Hartree): -401.912776
Internal energy at 298.15 K (Hartree): -401.90556
Enthalpy at 298.15 K (Hartree): -401.904616
Free energy at 298.15 K (Hartree): -401.94426
Heat capacity at 298.15 K (cal/mol K): 29.163
Atomization energy at 0 K (kcal/mol): -1778.658572775
Atomization energy at 298.15 K (kcal/mol): -1790.128809786
Atomization enthalpy at 298.15 K (kcal/mol): -1800.204721799
Atomization free energy at 298.15 K (kcal/mol): -1655.537541921