Molecule SMILES: O=CC1NC1C1CCC1
Rotational constants A, B, C (GHz): 3.15274, 0.9499, 0.7909
Dipole moment mu (Debye): 3.189
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1464.6895
Zero-point vibrational energy (Hartree): 0.170875
Internal energy at 0 K (Hartree): -403.118842
Internal energy at 298.15 K (Hartree): -403.109981
Enthalpy at 298.15 K (Hartree): -403.109037
Free energy at 298.15 K (Hartree): -403.153629
Heat capacity at 298.15 K (cal/mol K): 32.611
Atomization energy at 0 K (kcal/mol): -1907.624222455
Atomization energy at 298.15 K (kcal/mol): -1919.8393126491
Atomization enthalpy at 298.15 K (kcal/mol): -1931.101216672
Atomization free energy at 298.15 K (kcal/mol): -1773.2048920561