Molecule SMILES: CCC1(C)C2OC=NC12
Rotational constants A, B, C (GHz): 2.50921, 1.57406, 1.2721
Dipole moment mu (Debye): 1.5266
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1088.7415
Zero-point vibrational energy (Hartree): 0.171154
Internal energy at 0 K (Hartree): -403.150527
Internal energy at 298.15 K (Hartree): -403.141903
Enthalpy at 298.15 K (Hartree): -403.140959
Free energy at 298.15 K (Hartree): -403.183698
Heat capacity at 298.15 K (cal/mol K): 32.913
Atomization energy at 0 K (kcal/mol): -1927.5068451201
Atomization energy at 298.15 K (kcal/mol): -1939.8706549471
Atomization enthalpy at 298.15 K (kcal/mol): -1951.13255897
Atomization free energy at 298.15 K (kcal/mol): -1792.0734601771