Molecule SMILES: O=C(CC1OC1)N1CC1
Rotational constants A, B, C (GHz): 2.94025, 1.15817, 0.9555
Dipole moment mu (Debye): 2.6791
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1260.9012
Zero-point vibrational energy (Hartree): 0.146833
Internal energy at 0 K (Hartree): -439.057214
Internal energy at 298.15 K (Hartree): -439.048421
Enthalpy at 298.15 K (Hartree): -439.047477
Free energy at 298.15 K (Hartree): -439.091772
Heat capacity at 298.15 K (cal/mol K): 31.399
Atomization energy at 0 K (kcal/mol): -1732.6188649541
Atomization energy at 298.15 K (kcal/mol): -1743.0988927631
Atomization enthalpy at 298.15 K (kcal/mol): -1753.174804776
Atomization free energy at 298.15 K (kcal/mol): -1611.170773094