Molecule SMILES: CCC1CC2OC(=N)C12
Rotational constants A, B, C (GHz): 2.73319, 1.30357, 1.03786
Dipole moment mu (Debye): 2.6375
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1224.7829
Zero-point vibrational energy (Hartree): 0.171421
Internal energy at 0 K (Hartree): -403.139559
Internal energy at 298.15 K (Hartree): -403.131056
Enthalpy at 298.15 K (Hartree): -403.130112
Free energy at 298.15 K (Hartree): -403.173104
Heat capacity at 298.15 K (cal/mol K): 32.316
Atomization energy at 0 K (kcal/mol): -1920.6243264081
Atomization energy at 298.15 K (kcal/mol): -1933.0640648241
Atomization enthalpy at 298.15 K (kcal/mol): -1944.325968847
Atomization free energy at 298.15 K (kcal/mol): -1785.4256298311