Molecule SMILES: OCC1NC1C1CO1
Rotational constants A, B, C (GHz): 4.02489, 1.34289, 1.18392
Dipole moment mu (Debye): 3.4942
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1040.5908
Zero-point vibrational energy (Hartree): 0.142319
Internal energy at 0 K (Hartree): -400.934966
Internal energy at 298.15 K (Hartree): -400.926924
Enthalpy at 298.15 K (Hartree): -400.92598
Free energy at 298.15 K (Hartree): -400.968056
Heat capacity at 298.15 K (cal/mol K): 29.072
Atomization energy at 0 K (kcal/mol): -1559.75519567
Atomization energy at 298.15 K (kcal/mol): -1569.817302485
Atomization enthalpy at 298.15 K (kcal/mol): -1579.300846002
Atomization free energy at 298.15 K (kcal/mol): -1446.513039003