Molecule SMILES: O=C1C=CC2CNC=C12
Rotational constants A, B, C (GHz): 3.17291, 1.6114, 1.11448
Dipole moment mu (Debye): 4.9268
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1036.6354
Zero-point vibrational energy (Hartree): 0.127549
Internal energy at 0 K (Hartree): -400.777059
Internal energy at 298.15 K (Hartree): -400.770193
Enthalpy at 298.15 K (Hartree): -400.769248
Free energy at 298.15 K (Hartree): -400.8083
Heat capacity at 298.15 K (cal/mol K): 27.142
Atomization energy at 0 K (kcal/mol): -1693.8375537361
Atomization energy at 298.15 K (kcal/mol): -1703.7503134091
Atomization enthalpy at 298.15 K (kcal/mol): -1712.639605903
Atomization free energy at 298.15 K (kcal/mol): -1583.934999967