Molecule SMILES: N=C1CN=C(N1)C1CC1
Rotational constants A, B, C (GHz): 5.06073, 0.9758, 0.87883
Dipole moment mu (Debye): 1.7483
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1333.0074
Zero-point vibrational energy (Hartree): 0.149775
Internal energy at 0 K (Hartree): -398.150911
Internal energy at 298.15 K (Hartree): -398.142771
Enthalpy at 298.15 K (Hartree): -398.141827
Free energy at 298.15 K (Hartree): -398.184556
Heat capacity at 298.15 K (cal/mol K): 30.682
Atomization energy at 0 K (kcal/mol): -1767.215318651
Atomization energy at 298.15 K (kcal/mol): -1778.105109837
Atomization enthalpy at 298.15 K (kcal/mol): -1788.18102185
Atomization free energy at 298.15 K (kcal/mol): -1645.09014458