Molecule SMILES: c1c2c(c[nH]1)NCCC2
Rotational constants A, B, C (GHz): 3.38918, 1.50774, 1.08594
Dipole moment mu (Debye): 1.4278
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.1724
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1105.3947
Zero-point vibrational energy (Hartree): 0.164041
Internal energy at 0 K (Hartree): -382.11315
Internal energy at 298.15 K (Hartree): -382.105742
Enthalpy at 298.15 K (Hartree): -382.104797
Free energy at 298.15 K (Hartree): -382.144723
Heat capacity at 298.15 K (cal/mol K): 30.269
Atomization energy at 0 K (kcal/mol): -1892.124122646
Atomization energy at 298.15 K (kcal/mol): -1904.3624306731
Atomization enthalpy at 298.15 K (kcal/mol): -1915.030711182
Atomization free energy at 298.15 K (kcal/mol): -1762.32137596