Molecule SMILES: N=C1CC(O1)C1CCC1
Rotational constants A, B, C (GHz): 5.02538, 0.86889, 0.78845
Dipole moment mu (Debye): 3.0075
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1472.5303
Zero-point vibrational energy (Hartree): 0.171943
Internal energy at 0 K (Hartree): -403.142111
Internal energy at 298.15 K (Hartree): -403.133724
Enthalpy at 298.15 K (Hartree): -403.13278
Free energy at 298.15 K (Hartree): -403.175994
Heat capacity at 298.15 K (cal/mol K): 31.647
Atomization energy at 0 K (kcal/mol): -1922.225729376
Atomization energy at 298.15 K (kcal/mol): -1934.738258836
Atomization enthalpy at 298.15 K (kcal/mol): -1946.000162859
Atomization free energy at 298.15 K (kcal/mol): -1787.239130841