Molecule SMILES: CC1CC2=NOC=C2N1
Rotational constants A, B, C (GHz): 3.7903, 1.34814, 1.14202
Dipole moment mu (Debye): 4.1184
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1079.3864
Zero-point vibrational energy (Hartree): 0.138447
Internal energy at 0 K (Hartree): -417.996937
Internal energy at 298.15 K (Hartree): -417.989682
Enthalpy at 298.15 K (Hartree): -417.988738
Free energy at 298.15 K (Hartree): -418.028648
Heat capacity at 298.15 K (cal/mol K): 28.681
Atomization energy at 0 K (kcal/mol): -1682.86618638
Atomization energy at 298.15 K (kcal/mol): -1693.4227702871
Atomization enthalpy at 298.15 K (kcal/mol): -1702.9056862951
Atomization free energy at 298.15 K (kcal/mol): -1566.264974036