Molecule SMILES: CC1NC11CCOC1=O
Rotational constants A, B, C (GHz): 2.6216, 1.49173, 1.12181
Dipole moment mu (Debye): 3.5509
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1120.1272
Zero-point vibrational energy (Hartree): 0.148938
Internal energy at 0 K (Hartree): -439.115587
Internal energy at 298.15 K (Hartree): -439.107367
Enthalpy at 298.15 K (Hartree): -439.106422
Free energy at 298.15 K (Hartree): -439.148532
Heat capacity at 298.15 K (cal/mol K): 30.714
Atomization energy at 0 K (kcal/mol): -1769.248447811
Atomization energy at 298.15 K (kcal/mol): -1780.0880382771
Atomization enthalpy at 298.15 K (kcal/mol): -1790.163322781
Atomization free energy at 298.15 K (kcal/mol): -1646.788183934