Molecule SMILES: O=CC1C2C3C1N=CN23
Rotational constants A, B, C (GHz): 4.29959, 1.46123, 1.2882
Dipole moment mu (Debye): 0.8961
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 946.0604
Zero-point vibrational energy (Hartree): 0.113711
Internal energy at 0 K (Hartree): -416.762897
Internal energy at 298.15 K (Hartree): -416.756192
Enthalpy at 298.15 K (Hartree): -416.755248
Free energy at 298.15 K (Hartree): -416.794486
Heat capacity at 298.15 K (cal/mol K): 25.59
Atomization energy at 0 K (kcal/mol): -1536.3465999341
Atomization energy at 298.15 K (kcal/mol): -1545.4712083031
Atomization enthalpy at 298.15 K (kcal/mol): -1553.768132301
Atomization free energy at 298.15 K (kcal/mol): -1433.0397932641