Molecule SMILES: O=C1CC2C=CC3C1N23
Rotational constants A, B, C (GHz): 3.00323, 1.81046, 1.59948
Dipole moment mu (Debye): 2.235
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 879.1851
Zero-point vibrational energy (Hartree): 0.126802
Internal energy at 0 K (Hartree): -400.752954
Internal energy at 298.15 K (Hartree): -400.746641
Enthalpy at 298.15 K (Hartree): -400.745696
Free energy at 298.15 K (Hartree): -400.783575
Heat capacity at 298.15 K (cal/mol K): 25.939
Atomization energy at 0 K (kcal/mol): -1678.7114492911
Atomization energy at 298.15 K (kcal/mol): -1688.9712214411
Atomization enthalpy at 298.15 K (kcal/mol): -1697.860513935
Atomization free energy at 298.15 K (kcal/mol): -1568.419839942