Molecule SMILES: c1nc(no1)C2CC2
Rotational constants A, B, C (GHz): 6.27493, 1.45031, 1.29827
Dipole moment mu (Debye): 0.9117
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 920.0091
Zero-point vibrational energy (Hartree): 0.108924
Internal energy at 0 K (Hartree): -378.711028
Internal energy at 298.15 K (Hartree): -378.70454
Enthalpy at 298.15 K (Hartree): -378.703595
Free energy at 298.15 K (Hartree): -378.742909
Heat capacity at 298.15 K (cal/mol K): 23.577
Atomization energy at 0 K (kcal/mol): -1407.646386561
Atomization energy at 298.15 K (kcal/mol): -1416.0179841301
Atomization enthalpy at 298.15 K (kcal/mol): -1423.721912123
Atomization free energy at 298.15 K (kcal/mol): -1313.649930924