Molecule SMILES: CCc1c(non1)NC
Rotational constants A, B, C (GHz): 2.10995, 1.4889, 0.93728
Dipole moment mu (Debye): 4.8867
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1271.4354
Zero-point vibrational energy (Hartree): 0.147353
Internal energy at 0 K (Hartree): -435.23341
Internal energy at 298.15 K (Hartree): -435.224206
Enthalpy at 298.15 K (Hartree): -435.223262
Free energy at 298.15 K (Hartree): -435.267813
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1682.308330879
Atomization energy at 298.15 K (kcal/mol): -1692.52982498
Atomization enthalpy at 298.15 K (kcal/mol): -1702.605736993
Atomization free energy at 298.15 K (kcal/mol): -1560.402784958