Molecule SMILES: CC(=N)OC1(C)CCC1
Rotational constants A, B, C (GHz): 3.10058, 1.05048, 1.02511
Dipole moment mu (Debye): 2.3986
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1333.0227
Zero-point vibrational energy (Hartree): 0.192701
Internal energy at 0 K (Hartree): -404.357078
Internal energy at 298.15 K (Hartree): -404.347265
Enthalpy at 298.15 K (Hartree): -404.34632
Free energy at 298.15 K (Hartree): -404.391634
Heat capacity at 298.15 K (cal/mol K): 36.944
Atomization energy at 0 K (kcal/mol): -2056.776836665
Atomization energy at 298.15 K (kcal/mol): -2070.171643779
Atomization enthalpy at 298.15 K (kcal/mol): -2082.618912303
Atomization free energy at 298.15 K (kcal/mol): -1908.841589915