Molecule SMILES: CCC1(C)CCC1=NO
Rotational constants A, B, C (GHz): 2.05624, 1.31145, 1.0449
Dipole moment mu (Debye): 0.6933
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1299.9855
Zero-point vibrational energy (Hartree): 0.191831
Internal energy at 0 K (Hartree): -404.308904
Internal energy at 298.15 K (Hartree): -404.298607
Enthalpy at 298.15 K (Hartree): -404.297663
Free energy at 298.15 K (Hartree): -404.344244
Heat capacity at 298.15 K (cal/mol K): 38.273
Atomization energy at 0 K (kcal/mol): -2026.5472180991
Atomization energy at 298.15 K (kcal/mol): -2039.6383108571
Atomization enthalpy at 298.15 K (kcal/mol): -2052.08620689
Atomization free energy at 298.15 K (kcal/mol): -1879.1039384051