Molecule SMILES: CC12CN1C(=N)C2(C)O
Rotational constants A, B, C (GHz): 2.12207, 1.76739, 1.40016
Dipole moment mu (Debye): 1.9435
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1043.045
Zero-point vibrational energy (Hartree): 0.157171
Internal energy at 0 K (Hartree): -419.174412
Internal energy at 298.15 K (Hartree): -419.165027
Enthalpy at 298.15 K (Hartree): -419.164082
Free energy at 298.15 K (Hartree): -419.207849
Heat capacity at 298.15 K (cal/mol K): 35.474
Atomization energy at 0 K (kcal/mol): -1793.890726241
Atomization energy at 298.15 K (kcal/mol): -1804.887821466
Atomization enthalpy at 298.15 K (kcal/mol): -1815.556101975
Atomization free energy at 298.15 K (kcal/mol): -1665.001632659