Molecule SMILES: OCC12CN1CC=CC2
Rotational constants A, B, C (GHz): 3.20861, 1.29047, 1.0653
Dipole moment mu (Debye): 1.7118
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1174.8921
Zero-point vibrational energy (Hartree): 0.172023
Internal energy at 0 K (Hartree): -403.126131
Internal energy at 298.15 K (Hartree): -403.117725
Enthalpy at 298.15 K (Hartree): -403.11678
Free energy at 298.15 K (Hartree): -403.159103
Heat capacity at 298.15 K (cal/mol K): 32.69
Atomization energy at 0 K (kcal/mol): -1912.198135556
Atomization energy at 298.15 K (kcal/mol): -1924.6987423451
Atomization enthalpy at 298.15 K (kcal/mol): -1935.960018859
Atomization free energy at 298.15 K (kcal/mol): -1776.639876322