Molecule SMILES: OCC1C2C3CC3CN12
Rotational constants A, B, C (GHz): 2.56992, 1.58555, 1.30666
Dipole moment mu (Debye): 1.8914
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1051.5324
Zero-point vibrational energy (Hartree): 0.173466
Internal energy at 0 K (Hartree): -403.09001
Internal energy at 298.15 K (Hartree): -403.082221
Enthalpy at 298.15 K (Hartree): -403.081277
Free energy at 298.15 K (Hartree): -403.122137
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -1889.5318829671
Atomization energy at 298.15 K (kcal/mol): -1902.419662809
Atomization enthalpy at 298.15 K (kcal/mol): -1913.681566832
Atomization free energy at 298.15 K (kcal/mol): -1753.443378628