Molecule SMILES: CC1(O)CCCC1=NO
Rotational constants A, B, C (GHz): 2.19815, 1.47257, 1.09579
Dipole moment mu (Debye): 1.3838
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1183.9545
Zero-point vibrational energy (Hartree): 0.169719
Internal energy at 0 K (Hartree): -440.26684
Internal energy at 298.15 K (Hartree): -440.257451
Enthalpy at 298.15 K (Hartree): -440.256507
Free energy at 298.15 K (Hartree): -440.300729
Heat capacity at 298.15 K (cal/mol K): 36
Atomization energy at 0 K (kcal/mol): -1863.8184466741
Atomization energy at 298.15 K (kcal/mol): -1875.7015846071
Atomization enthalpy at 298.15 K (kcal/mol): -1886.96348863
Atomization free energy at 298.15 K (kcal/mol): -1728.579589521