Molecule SMILES: CCC1(C)OC1C(N)=O
Rotational constants A, B, C (GHz): 2.55467, 1.14042, 0.98297
Dipole moment mu (Debye): 2.5995
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1310.6906
Zero-point vibrational energy (Hartree): 0.168657
Internal energy at 0 K (Hartree): -440.314887
Internal energy at 298.15 K (Hartree): -440.304674
Enthalpy at 298.15 K (Hartree): -440.303729
Free energy at 298.15 K (Hartree): -440.350182
Heat capacity at 298.15 K (cal/mol K): 37.31
Atomization energy at 0 K (kcal/mol): -1893.9683715971
Atomization energy at 298.15 K (kcal/mol): -1905.334442114
Atomization enthalpy at 298.15 K (kcal/mol): -1916.595718628
Atomization free energy at 298.15 K (kcal/mol): -1759.6117920981