Molecule SMILES: CN=C1OC2C(C)C12N
Rotational constants A, B, C (GHz): 2.45948, 1.35979, 1.12769
Dipole moment mu (Debye): 2.8653
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1195.3587
Zero-point vibrational energy (Hartree): 0.157774
Internal energy at 0 K (Hartree): -419.167063
Internal energy at 298.15 K (Hartree): -419.157484
Enthalpy at 298.15 K (Hartree): -419.15654
Free energy at 298.15 K (Hartree): -419.201371
Heat capacity at 298.15 K (cal/mol K): 35.023
Atomization energy at 0 K (kcal/mol): -1789.2791626
Atomization energy at 298.15 K (kcal/mol): -1800.154521079
Atomization enthalpy at 298.15 K (kcal/mol): -1810.823429097
Atomization free energy at 298.15 K (kcal/mol): -1660.936629357