Molecule SMILES: CCc1c(non1)N
Rotational constants A, B, C (GHz): 3.2663, 1.85732, 1.29174
Dipole moment mu (Debye): 4.6685
Isotropic polarizability alpha (Bohr^3): 62.97
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 933.9084
Zero-point vibrational energy (Hartree): 0.119209
Internal energy at 0 K (Hartree): -395.95083
Internal energy at 298.15 K (Hartree): -395.943108
Enthalpy at 298.15 K (Hartree): -395.942164
Free energy at 298.15 K (Hartree): -395.983127
Heat capacity at 298.15 K (cal/mol K): 27.995
Atomization energy at 0 K (kcal/mol): -1409.177508521
Atomization energy at 298.15 K (kcal/mol): -1417.662685219
Atomization enthalpy at 298.15 K (kcal/mol): -1425.960236726
Atomization free energy at 298.15 K (kcal/mol): -1308.4485088231