Molecule SMILES: CNC1(C)CCOC1=O
Rotational constants A, B, C (GHz): 2.15727, 1.55397, 1.36409
Dipole moment mu (Debye): 4.2895
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1094.3814
Zero-point vibrational energy (Hartree): 0.171227
Internal energy at 0 K (Hartree): -440.32275
Internal energy at 298.15 K (Hartree): -440.313565
Enthalpy at 298.15 K (Hartree): -440.312621
Free energy at 298.15 K (Hartree): -440.356334
Heat capacity at 298.15 K (cal/mol K): 34.362
Atomization energy at 0 K (kcal/mol): -1898.902474864
Atomization energy at 298.15 K (kcal/mol): -1910.913624633
Atomization enthalpy at 298.15 K (kcal/mol): -1922.175528656
Atomization free energy at 298.15 K (kcal/mol): -1763.472227466