Molecule SMILES: CN=C1NC(C)C11CO1
Rotational constants A, B, C (GHz): 2.49056, 1.34009, 0.96494
Dipole moment mu (Debye): 3.0875
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1273.4019
Zero-point vibrational energy (Hartree): 0.157497
Internal energy at 0 K (Hartree): -419.172445
Internal energy at 298.15 K (Hartree): -419.162964
Enthalpy at 298.15 K (Hartree): -419.16202
Free energy at 298.15 K (Hartree): -419.207002
Heat capacity at 298.15 K (cal/mol K): 34.268
Atomization energy at 0 K (kcal/mol): -1792.656416038
Atomization energy at 298.15 K (kcal/mol): -1803.593270399
Atomization enthalpy at 298.15 K (kcal/mol): -1814.262178417
Atomization free energy at 298.15 K (kcal/mol): -1664.470132536