Molecule SMILES: NC1(COC1=O)C1CC1
Rotational constants A, B, C (GHz): 2.26461, 1.53243, 1.39833
Dipole moment mu (Debye): 4.5354
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1046.3527
Zero-point vibrational energy (Hartree): 0.147676
Internal energy at 0 K (Hartree): -439.083506
Internal energy at 298.15 K (Hartree): -439.074856
Enthalpy at 298.15 K (Hartree): -439.073912
Free energy at 298.15 K (Hartree): -439.117015
Heat capacity at 298.15 K (cal/mol K): 32.302
Atomization energy at 0 K (kcal/mol): -1749.117331582
Atomization energy at 298.15 K (kcal/mol): -1759.687093178
Atomization enthalpy at 298.15 K (kcal/mol): -1769.763005191
Atomization free energy at 298.15 K (kcal/mol): -1627.010982781