Molecule SMILES: N=C1CCC2(CCC2)O1
Rotational constants A, B, C (GHz): 3.78054, 1.17265, 1.0705
Dipole moment mu (Debye): 3.2265
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1199.1783
Zero-point vibrational energy (Hartree): 0.172756
Internal energy at 0 K (Hartree): -403.172096
Internal energy at 298.15 K (Hartree): -403.164168
Enthalpy at 298.15 K (Hartree): -403.163224
Free energy at 298.15 K (Hartree): -403.204692
Heat capacity at 298.15 K (cal/mol K): 31.287
Atomization energy at 0 K (kcal/mol): -1941.041586741
Atomization energy at 298.15 K (kcal/mol): -1953.8421428321
Atomization enthalpy at 298.15 K (kcal/mol): -1965.104046855
Atomization free energy at 298.15 K (kcal/mol): -1805.2473841231