Molecule SMILES: NC12C3CC1(C3)OC2=N
Rotational constants A, B, C (GHz): 2.95014, 1.46548, 1.0299
Dipole moment mu (Debye): 2.0641
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1142.8079
Zero-point vibrational energy (Hartree): 0.137063
Internal energy at 0 K (Hartree): -418.033036
Internal energy at 298.15 K (Hartree): -418.02492
Enthalpy at 298.15 K (Hartree): -418.023975
Free energy at 298.15 K (Hartree): -418.065634
Heat capacity at 298.15 K (cal/mol K): 31.786
Atomization energy at 0 K (kcal/mol): -1705.518633771
Atomization energy at 298.15 K (kcal/mol): -1715.5349324291
Atomization enthalpy at 298.15 K (kcal/mol): -1725.017220928
Atomization free energy at 298.15 K (kcal/mol): -1589.47402191