Molecule SMILES: N=C1CCCC2(CC2)O1
Rotational constants A, B, C (GHz): 2.61549, 1.53299, 1.11316
Dipole moment mu (Debye): 3.0425
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1141.9306
Zero-point vibrational energy (Hartree): 0.172551
Internal energy at 0 K (Hartree): -403.161568
Internal energy at 298.15 K (Hartree): -403.15353
Enthalpy at 298.15 K (Hartree): -403.152586
Free energy at 298.15 K (Hartree): -403.194222
Heat capacity at 298.15 K (cal/mol K): 31.925
Atomization energy at 0 K (kcal/mol): -1934.435171989
Atomization energy at 298.15 K (kcal/mol): -1947.16670209
Atomization enthalpy at 298.15 K (kcal/mol): -1958.428606113
Atomization free energy at 298.15 K (kcal/mol): -1798.6773648931