Molecule SMILES: Cc1c(cno1)N2CC2
Rotational constants A, B, C (GHz): 3.01164, 1.3435, 1.00805
Dipole moment mu (Debye): 3.0498
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1176.2274
Zero-point vibrational energy (Hartree): 0.135929
Internal energy at 0 K (Hartree): -417.970924
Internal energy at 298.15 K (Hartree): -417.962735
Enthalpy at 298.15 K (Hartree): -417.96179
Free energy at 298.15 K (Hartree): -418.004575
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1666.5427947631
Atomization energy at 298.15 K (kcal/mol): -1676.513285264
Atomization enthalpy at 298.15 K (kcal/mol): -1685.9955737631
Atomization free energy at 298.15 K (kcal/mol): -1551.158949879