Molecule SMILES: c1c2c(c[nH]1)N=COC2
Rotational constants A, B, C (GHz): 3.83106, 1.59424, 1.13735
Dipole moment mu (Debye): 3.3181
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 994.9714
Zero-point vibrational energy (Hartree): 0.116666
Internal energy at 0 K (Hartree): -416.851716
Internal energy at 298.15 K (Hartree): -416.844978
Enthalpy at 298.15 K (Hartree): -416.844033
Free energy at 298.15 K (Hartree): -416.883149
Heat capacity at 298.15 K (cal/mol K): 26.165
Atomization energy at 0 K (kcal/mol): -1592.0813218051
Atomization energy at 298.15 K (kcal/mol): -1601.185222377
Atomization enthalpy at 298.15 K (kcal/mol): -1609.481518866
Atomization free energy at 298.15 K (kcal/mol): -1488.6766237311