Molecule SMILES: OCC1CC2C1C1CN21
Rotational constants A, B, C (GHz): 4.27807, 1.04211, 1.00943
Dipole moment mu (Debye): 2.4178
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1242.6195
Zero-point vibrational energy (Hartree): 0.171906
Internal energy at 0 K (Hartree): -403.064731
Internal energy at 298.15 K (Hartree): -403.056735
Enthalpy at 298.15 K (Hartree): -403.055791
Free energy at 298.15 K (Hartree): -403.097283
Heat capacity at 298.15 K (cal/mol K): 31.543
Atomization energy at 0 K (kcal/mol): -1873.6690829561
Atomization energy at 298.15 K (kcal/mol): -1886.426968435
Atomization enthalpy at 298.15 K (kcal/mol): -1897.688872458
Atomization free energy at 298.15 K (kcal/mol): -1737.847269942