Molecule SMILES: CCC1CCOC1=O
Rotational constants A, B, C (GHz): 3.49049, 1.68344, 1.20831
Dipole moment mu (Debye): 4.1061
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1013.0606
Zero-point vibrational energy (Hartree): 0.154859
Internal energy at 0 K (Hartree): -384.997889
Internal energy at 298.15 K (Hartree): -384.990018
Enthalpy at 298.15 K (Hartree): -384.989074
Free energy at 298.15 K (Hartree): -385.030353
Heat capacity at 298.15 K (cal/mol K): 28.906
Atomization energy at 0 K (kcal/mol): -1747.844115821
Atomization energy at 298.15 K (kcal/mol): -1758.9027069281
Atomization enthalpy at 298.15 K (kcal/mol): -1768.97924645
Atomization free energy at 298.15 K (kcal/mol): -1627.831764553