Molecule SMILES: c1c2c(no1)NCCC2
Rotational constants A, B, C (GHz): 3.47824, 1.54003, 1.10702
Dipole moment mu (Debye): 3.9339
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1056.4873
Zero-point vibrational energy (Hartree): 0.140121
Internal energy at 0 K (Hartree): -418.017416
Internal energy at 298.15 K (Hartree): -418.010539
Enthalpy at 298.15 K (Hartree): -418.009595
Free energy at 298.15 K (Hartree): -418.048609
Heat capacity at 298.15 K (cal/mol K): 27.546
Atomization energy at 0 K (kcal/mol): -1695.716943191
Atomization energy at 298.15 K (kcal/mol): -1706.5107255
Atomization enthalpy at 298.15 K (kcal/mol): -1715.993641508
Atomization free energy at 298.15 K (kcal/mol): -1578.790681185