Molecule SMILES: N=C1CCC2CC2CO1
Rotational constants A, B, C (GHz): 3.20653, 1.35646, 1.04275
Dipole moment mu (Debye): 3.1372
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1167.4268
Zero-point vibrational energy (Hartree): 0.173811
Internal energy at 0 K (Hartree): -403.150156
Internal energy at 298.15 K (Hartree): -403.142307
Enthalpy at 298.15 K (Hartree): -403.141363
Free energy at 298.15 K (Hartree): -403.182571
Heat capacity at 298.15 K (cal/mol K): 31.168
Atomization energy at 0 K (kcal/mol): -1927.274039281
Atomization energy at 298.15 K (kcal/mol): -1940.1241685831
Atomization enthalpy at 298.15 K (kcal/mol): -1951.386072606
Atomization free energy at 298.15 K (kcal/mol): -1791.366257534