Molecule SMILES: OC(C1CN1)C1CO1
Rotational constants A, B, C (GHz): 3.50749, 1.47609, 1.12785
Dipole moment mu (Debye): 1.2501
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1045.7561
Zero-point vibrational energy (Hartree): 0.141162
Internal energy at 0 K (Hartree): -400.933001
Internal energy at 298.15 K (Hartree): -400.924578
Enthalpy at 298.15 K (Hartree): -400.923634
Free energy at 298.15 K (Hartree): -400.966812
Heat capacity at 298.15 K (cal/mol K): 29.774
Atomization energy at 0 K (kcal/mol): -1558.522140485
Atomization energy at 298.15 K (kcal/mol): -1568.345166371
Atomization enthalpy at 298.15 K (kcal/mol): -1577.828709888
Atomization free energy at 298.15 K (kcal/mol): -1445.7324178071