Molecule SMILES: C1C=CC23NC4C2OC134
Rotational constants A, B, C (GHz): 3.08749, 2.03957, 1.74879
Dipole moment mu (Debye): 0.8828
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 828.667
Zero-point vibrational energy (Hartree): 0.12579
Internal energy at 0 K (Hartree): -400.615672
Internal energy at 298.15 K (Hartree): -400.609586
Enthalpy at 298.15 K (Hartree): -400.608642
Free energy at 298.15 K (Hartree): -400.645723
Heat capacity at 298.15 K (cal/mol K): 25.857
Atomization energy at 0 K (kcal/mol): -1592.5657587531
Atomization energy at 298.15 K (kcal/mol): -1602.967975446
Atomization enthalpy at 298.15 K (kcal/mol): -1611.857895449
Atomization free energy at 298.15 K (kcal/mol): -1481.916469274