Molecule SMILES: C1C2C1C1C3C4C3N1C24
Rotational constants A, B, C (GHz): 3.67003, 1.95531, 1.86908
Dipole moment mu (Debye): 1.576
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 817.4414
Zero-point vibrational energy (Hartree): 0.151756
Internal energy at 0 K (Hartree): -364.728004
Internal energy at 298.15 K (Hartree): -364.7224
Enthalpy at 298.15 K (Hartree): -364.721456
Free energy at 298.15 K (Hartree): -364.757517
Heat capacity at 298.15 K (cal/mol K): 25.273
Atomization energy at 0 K (kcal/mol): -1799.3883325901
Atomization energy at 298.15 K (kcal/mol): -1811.8707416181
Atomization enthalpy at 298.15 K (kcal/mol): -1821.946653631
Atomization free energy at 298.15 K (kcal/mol): -1675.2865051691