Molecule SMILES: NC1(COC1=O)C1CN1
Rotational constants A, B, C (GHz): 2.31445, 1.55395, 1.39911
Dipole moment mu (Debye): 4.2869
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1018.5852
Zero-point vibrational energy (Hartree): 0.136609
Internal energy at 0 K (Hartree): -455.123594
Internal energy at 298.15 K (Hartree): -455.115123
Enthalpy at 298.15 K (Hartree): -455.114178
Free energy at 298.15 K (Hartree): -455.157003
Heat capacity at 298.15 K (cal/mol K): 31.243
Atomization energy at 0 K (kcal/mol): -1625.6687410301
Atomization energy at 298.15 K (kcal/mol): -1635.461646484
Atomization enthalpy at 298.15 K (kcal/mol): -1644.943934983
Atomization free energy at 298.15 K (kcal/mol): -1509.877015296