Molecule SMILES: OCC1NC11CC2CC12
Rotational constants A, B, C (GHz): 4.25816, 0.94097, 0.93005
Dipole moment mu (Debye): 2.6303
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1340.3741
Zero-point vibrational energy (Hartree): 0.171714
Internal energy at 0 K (Hartree): -403.08365
Internal energy at 298.15 K (Hartree): -403.075254
Enthalpy at 298.15 K (Hartree): -403.074309
Free energy at 298.15 K (Hartree): -403.116945
Heat capacity at 298.15 K (cal/mol K): 32.651
Atomization energy at 0 K (kcal/mol): -1885.540925727
Atomization energy at 298.15 K (kcal/mol): -1898.047807606
Atomization enthalpy at 298.15 K (kcal/mol): -1909.30908412
Atomization free energy at 298.15 K (kcal/mol): -1750.1853519