Molecule SMILES: OCCC(CO)N1CC1
Rotational constants A, B, C (GHz): 2.37334, 0.97648, 0.72695
Dipole moment mu (Debye): 1.7061
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1564.2004
Zero-point vibrational energy (Hartree): 0.192728
Internal energy at 0 K (Hartree): -441.436006
Internal energy at 298.15 K (Hartree): -441.425487
Enthalpy at 298.15 K (Hartree): -441.424543
Free energy at 298.15 K (Hartree): -441.472217
Heat capacity at 298.15 K (cal/mol K): 37.887
Atomization energy at 0 K (kcal/mol): -1969.6290142541
Atomization energy at 298.15 K (kcal/mol): -1982.580172505
Atomization enthalpy at 298.15 K (kcal/mol): -1995.0280685381
Atomization free energy at 298.15 K (kcal/mol): -1822.4762712271