Molecule SMILES: O=C(CC1CN1)C1CO1
Rotational constants A, B, C (GHz): 3.13662, 1.05239, 0.89771
Dipole moment mu (Debye): 3.1869
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1323.0076
Zero-point vibrational energy (Hartree): 0.146762
Internal energy at 0 K (Hartree): -439.041446
Internal energy at 298.15 K (Hartree): -439.032583
Enthalpy at 298.15 K (Hartree): -439.031639
Free energy at 298.15 K (Hartree): -439.076459
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -1722.7243030421
Atomization energy at 298.15 K (kcal/mol): -1733.1604052211
Atomization enthalpy at 298.15 K (kcal/mol): -1743.236317234
Atomization free energy at 298.15 K (kcal/mol): -1601.5617277771