Molecule SMILES: O=C1CNC(C1)C1CO1
Rotational constants A, B, C (GHz): 4.4066, 0.93014, 0.80369
Dipole moment mu (Debye): 2.7441
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1380.3818
Zero-point vibrational energy (Hartree): 0.147849
Internal energy at 0 K (Hartree): -439.074211
Internal energy at 298.15 K (Hartree): -439.065926
Enthalpy at 298.15 K (Hartree): -439.064982
Free energy at 298.15 K (Hartree): -439.108059
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1743.284635427
Atomization energy at 298.15 K (kcal/mol): -1754.083437808
Atomization enthalpy at 298.15 K (kcal/mol): -1764.159349821
Atomization free energy at 298.15 K (kcal/mol): -1621.3910121771