Molecule SMILES: COC1C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 4.78194, 1.28889, 1.24524
Dipole moment mu (Debye): 0.8974
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1050.7168
Zero-point vibrational energy (Hartree): 0.148537
Internal energy at 0 K (Hartree): -401.838826
Internal energy at 298.15 K (Hartree): -401.831738
Enthalpy at 298.15 K (Hartree): -401.830793
Free energy at 298.15 K (Hartree): -401.870496
Heat capacity at 298.15 K (cal/mol K): 27.914
Atomization energy at 0 K (kcal/mol): -1732.254282225
Atomization energy at 298.15 K (kcal/mol): -1743.8048403881
Atomization enthalpy at 298.15 K (kcal/mol): -1753.880124892
Atomization free energy at 298.15 K (kcal/mol): -1609.2499680451