Molecule SMILES: CC1(CCCOC=N1)C
Rotational constants A, B, C (GHz): 2.5379, 1.41168, 1.16222
Dipole moment mu (Debye): 2.0516
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1181.5298
Zero-point vibrational energy (Hartree): 0.194715
Internal energy at 0 K (Hartree): -404.364731
Internal energy at 298.15 K (Hartree): -404.355627
Enthalpy at 298.15 K (Hartree): -404.354683
Free energy at 298.15 K (Hartree): -404.398304
Heat capacity at 298.15 K (cal/mol K): 35.421
Atomization energy at 0 K (kcal/mol): -2061.5791630421
Atomization energy at 298.15 K (kcal/mol): -2075.4188740371
Atomization enthalpy at 298.15 K (kcal/mol): -2087.86677007
Atomization free energy at 298.15 K (kcal/mol): -1913.0270749451