Molecule SMILES: Cc1c(onn1)C(=N)N
Rotational constants A, B, C (GHz): 2.69312, 1.56891, 0.99822
Dipole moment mu (Debye): 3.7647
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1118.0593
Zero-point vibrational energy (Hartree): 0.112107
Internal energy at 0 K (Hartree): -450.121792
Internal energy at 298.15 K (Hartree): -450.113189
Enthalpy at 298.15 K (Hartree): -450.112245
Free energy at 298.15 K (Hartree): -450.155759
Heat capacity at 298.15 K (cal/mol K): 30.993
Atomization energy at 0 K (kcal/mol): -1464.005479887
Atomization energy at 298.15 K (kcal/mol): -1471.937821156
Atomization enthalpy at 298.15 K (kcal/mol): -1480.234745154
Atomization free energy at 298.15 K (kcal/mol): -1361.5746757811