Molecule SMILES: CCC1(O)CCC1=NO
Rotational constants A, B, C (GHz): 2.18072, 1.28648, 1.06183
Dipole moment mu (Debye): 1.2433
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1253.5439
Zero-point vibrational energy (Hartree): 0.168177
Internal energy at 0 K (Hartree): -440.237053
Internal energy at 298.15 K (Hartree): -440.227003
Enthalpy at 298.15 K (Hartree): -440.226059
Free energy at 298.15 K (Hartree): -440.271876
Heat capacity at 298.15 K (cal/mol K): 37.14
Atomization energy at 0 K (kcal/mol): -1845.1268360911
Atomization energy at 298.15 K (kcal/mol): -1856.5951905751
Atomization enthalpy at 298.15 K (kcal/mol): -1867.857094598
Atomization free energy at 298.15 K (kcal/mol): -1710.4740723441