Molecule SMILES: O=C(NC1CC1)C1CO1
Rotational constants A, B, C (GHz): 3.32136, 0.99533, 0.85708
Dipole moment mu (Debye): 2.4556
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1376.0079
Zero-point vibrational energy (Hartree): 0.147186
Internal energy at 0 K (Hartree): -439.074031
Internal energy at 298.15 K (Hartree): -439.06519
Enthalpy at 298.15 K (Hartree): -439.064246
Free energy at 298.15 K (Hartree): -439.108933
Heat capacity at 298.15 K (cal/mol K): 31.931
Atomization energy at 0 K (kcal/mol): -1743.171683807
Atomization energy at 298.15 K (kcal/mol): -1753.621591184
Atomization enthalpy at 298.15 K (kcal/mol): -1763.697503197
Atomization free energy at 298.15 K (kcal/mol): -1621.939455043