Molecule SMILES: CC1(C)OC(=N)CC=C1
Rotational constants A, B, C (GHz): 2.48125, 1.48165, 1.17491
Dipole moment mu (Debye): 3.3065
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1147.9979
Zero-point vibrational energy (Hartree): 0.170084
Internal energy at 0 K (Hartree): -403.18007
Internal energy at 298.15 K (Hartree): -403.170937
Enthalpy at 298.15 K (Hartree): -403.169993
Free energy at 298.15 K (Hartree): -403.214781
Heat capacity at 298.15 K (cal/mol K): 34.623
Atomization energy at 0 K (kcal/mol): -1946.0453435071
Atomization energy at 298.15 K (kcal/mol): -1958.089751253
Atomization enthalpy at 298.15 K (kcal/mol): -1969.351655276
Atomization free energy at 298.15 K (kcal/mol): -1811.578322424