Molecule SMILES: O=C1C2CCC1N2
Rotational constants A, B, C (GHz): 4.71653, 2.66184, 2.63733
Dipole moment mu (Debye): 1.8555
Isotropic polarizability alpha (Bohr^3): 57.23
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 595.1662
Zero-point vibrational energy (Hartree): 0.116283
Internal energy at 0 K (Hartree): -324.563073
Internal energy at 298.15 K (Hartree): -324.557647
Enthalpy at 298.15 K (Hartree): -324.556703
Free energy at 298.15 K (Hartree): -324.592125
Heat capacity at 298.15 K (cal/mol K): 21.244
Atomization energy at 0 K (kcal/mol): -1367.255514758
Atomization energy at 298.15 K (kcal/mol): -1376.293526885
Atomization enthalpy at 298.15 K (kcal/mol): -1383.998709896
Atomization free energy at 298.15 K (kcal/mol): -1274.233580598