Molecule SMILES: O=C1NC2C3C2C2C3C12
Rotational constants A, B, C (GHz): 3.47021, 1.83233, 1.44739
Dipole moment mu (Debye): 4.2225
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 886.4631
Zero-point vibrational energy (Hartree): 0.127283
Internal energy at 0 K (Hartree): -400.728061
Internal energy at 298.15 K (Hartree): -400.721786
Enthalpy at 298.15 K (Hartree): -400.720841
Free energy at 298.15 K (Hartree): -400.758627
Heat capacity at 298.15 K (cal/mol K): 26.272
Atomization energy at 0 K (kcal/mol): -1663.090867754
Atomization energy at 298.15 K (kcal/mol): -1673.3744852461
Atomization enthalpy at 298.15 K (kcal/mol): -1682.26377774
Atomization free energy at 298.15 K (kcal/mol): -1552.76474541