Molecule SMILES: CN=C1N2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.83239, 1.59169, 1.21547
Dipole moment mu (Debye): 1.121
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1052.1532
Zero-point vibrational energy (Hartree): 0.135575
Internal energy at 0 K (Hartree): -417.938275
Internal energy at 298.15 K (Hartree): -417.930305
Enthalpy at 298.15 K (Hartree): -417.929361
Free energy at 298.15 K (Hartree): -417.970639
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1646.055253422
Atomization energy at 298.15 K (kcal/mol): -1656.163168394
Atomization enthalpy at 298.15 K (kcal/mol): -1665.646084402
Atomization free energy at 298.15 K (kcal/mol): -1529.863804455