Molecule SMILES: O=CN1C2C3C2C2C3C12
Rotational constants A, B, C (GHz): 4.21556, 1.45875, 1.28425
Dipole moment mu (Debye): 4.0805
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 970.4037
Zero-point vibrational energy (Hartree): 0.126207
Internal energy at 0 K (Hartree): -400.713126
Internal energy at 298.15 K (Hartree): -400.706693
Enthalpy at 298.15 K (Hartree): -400.705749
Free energy at 298.15 K (Hartree): -400.744657
Heat capacity at 298.15 K (cal/mol K): 25.824
Atomization energy at 0 K (kcal/mol): -1653.719020839
Atomization energy at 298.15 K (kcal/mol): -1663.903491909
Atomization enthalpy at 298.15 K (kcal/mol): -1672.793411912
Atomization free energy at 298.15 K (kcal/mol): -1543.99844468