Molecule SMILES: c1c2c(n[nH]1)NCCC2
Rotational constants A, B, C (GHz): 3.4323, 1.54931, 1.11289
Dipole moment mu (Debye): 1.8066
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.1826
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1070.0302
Zero-point vibrational energy (Hartree): 0.152445
Internal energy at 0 K (Hartree): -398.162587
Internal energy at 298.15 K (Hartree): -398.155149
Enthalpy at 298.15 K (Hartree): -398.154205
Free energy at 298.15 K (Hartree): -398.194275
Heat capacity at 298.15 K (cal/mol K): 29.402
Atomization energy at 0 K (kcal/mol): -1774.542113735
Atomization energy at 298.15 K (kcal/mol): -1785.872416239
Atomization enthalpy at 298.15 K (kcal/mol): -1795.948328252
Atomization free energy at 298.15 K (kcal/mol): -1651.188904551