Molecule SMILES: C1OC2C3NC3CC=C12
Rotational constants A, B, C (GHz): 3.03166, 1.7307, 1.29048
Dipole moment mu (Debye): 2.2878
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 992.7647
Zero-point vibrational energy (Hartree): 0.15047
Internal energy at 0 K (Hartree): -401.9026
Internal energy at 298.15 K (Hartree): -401.895675
Enthalpy at 298.15 K (Hartree): -401.89473
Free energy at 298.15 K (Hartree): -401.933749
Heat capacity at 298.15 K (cal/mol K): 28.02
Atomization energy at 0 K (kcal/mol): -1772.273041191
Atomization energy at 298.15 K (kcal/mol): -1783.925883321
Atomization enthalpy at 298.15 K (kcal/mol): -1794.001167825
Atomization free energy at 298.15 K (kcal/mol): -1648.941794822