Molecule SMILES: O=C1CN2CC2C2NC12
Rotational constants A, B, C (GHz): 2.81714, 1.76485, 1.28831
Dipole moment mu (Debye): 3.7678
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 976.6278
Zero-point vibrational energy (Hartree): 0.138317
Internal energy at 0 K (Hartree): -417.970674
Internal energy at 298.15 K (Hartree): -417.963667
Enthalpy at 298.15 K (Hartree): -417.962723
Free energy at 298.15 K (Hartree): -418.002069
Heat capacity at 298.15 K (cal/mol K): 28.041
Atomization energy at 0 K (kcal/mol): -1666.385917513
Atomization energy at 298.15 K (kcal/mol): -1677.098123652
Atomization enthalpy at 298.15 K (kcal/mol): -1686.58103966
Atomization free energy at 298.15 K (kcal/mol): -1549.5864123251