Molecule SMILES: O=C1C2CCCC1N2
Rotational constants A, B, C (GHz): 3.29571, 2.05785, 1.87464
Dipole moment mu (Debye): 1.8538
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 799.8772
Zero-point vibrational energy (Hartree): 0.145382
Internal energy at 0 K (Hartree): -363.862577
Internal energy at 298.15 K (Hartree): -363.856018
Enthalpy at 298.15 K (Hartree): -363.855074
Free energy at 298.15 K (Hartree): -363.893192
Heat capacity at 298.15 K (cal/mol K): 25.864
Atomization energy at 0 K (kcal/mol): -1651.006299432
Atomization energy at 298.15 K (kcal/mol): -1661.9996296031
Atomization enthalpy at 298.15 K (kcal/mol): -1671.48317312
Atomization free energy at 298.15 K (kcal/mol): -1536.4670816621