Molecule SMILES: CC1OC11CN2CCC12
Rotational constants A, B, C (GHz): 3.26161, 1.21293, 1.19317
Dipole moment mu (Debye): 2.5842
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1163.1556
Zero-point vibrational energy (Hartree): 0.170687
Internal energy at 0 K (Hartree): -403.084629
Internal energy at 298.15 K (Hartree): -403.076349
Enthalpy at 298.15 K (Hartree): -403.075405
Free energy at 298.15 K (Hartree): -403.117691
Heat capacity at 298.15 K (cal/mol K): 31.836
Atomization energy at 0 K (kcal/mol): -1886.1552570381
Atomization energy at 298.15 K (kcal/mol): -1898.734929961
Atomization enthalpy at 298.15 K (kcal/mol): -1909.996833984
Atomization free energy at 298.15 K (kcal/mol): -1750.653473614