Molecule SMILES: N=COC12CC3C1N3C2
Rotational constants A, B, C (GHz): 4.75346, 1.09226, 1.04085
Dipole moment mu (Debye): 2.7103
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1165.9959
Zero-point vibrational energy (Hartree): 0.136271
Internal energy at 0 K (Hartree): -417.927347
Internal energy at 298.15 K (Hartree): -417.919697
Enthalpy at 298.15 K (Hartree): -417.918753
Free energy at 298.15 K (Hartree): -417.9613
Heat capacity at 298.15 K (cal/mol K): 28.654
Atomization energy at 0 K (kcal/mol): -1639.19783507
Atomization energy at 298.15 K (kcal/mol): -1649.506552922
Atomization enthalpy at 298.15 K (kcal/mol): -1658.98946893
Atomization free energy at 298.15 K (kcal/mol): -1524.003497904