Molecule SMILES: C1C2C1C1NC21
Rotational constants A, B, C (GHz): 7.5551, 4.04959, 3.93446
Dipole moment mu (Debye): 1.6601
Isotropic polarizability alpha (Bohr^3): 52.06
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 426.3704
Zero-point vibrational energy (Hartree): 0.109564
Internal energy at 0 K (Hartree): -249.25941
Internal energy at 298.15 K (Hartree): -249.254832
Enthalpy at 298.15 K (Hartree): -249.253888
Free energy at 298.15 K (Hartree): -249.286862
Heat capacity at 298.15 K (cal/mol K): 18.749
Atomization energy at 0 K (kcal/mol): -1217.228153002
Atomization energy at 298.15 K (kcal/mol): -1225.909740017
Atomization enthalpy at 298.15 K (kcal/mol): -1233.022554532
Atomization free energy at 298.15 K (kcal/mol): -1132.585346519