Molecule SMILES: CC12OC3C1C2N=C3N
Rotational constants A, B, C (GHz): 4.04773, 1.41506, 1.28574
Dipole moment mu (Debye): 1.7143
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1017.3858
Zero-point vibrational energy (Hartree): 0.13705
Internal energy at 0 K (Hartree): -417.975376
Internal energy at 298.15 K (Hartree): -417.967907
Enthalpy at 298.15 K (Hartree): -417.966963
Free energy at 298.15 K (Hartree): -418.006785
Heat capacity at 298.15 K (cal/mol K): 30.073
Atomization energy at 0 K (kcal/mol): -1669.3364648311
Atomization energy at 298.15 K (kcal/mol): -1679.7587618121
Atomization enthalpy at 298.15 K (kcal/mol): -1689.24167782
Atomization free energy at 298.15 K (kcal/mol): -1552.545744769