Molecule SMILES: O=C1C2CC1N1CC21
Rotational constants A, B, C (GHz): 3.58357, 2.45427, 2.06807
Dipole moment mu (Debye): 2.0371
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 704.9631
Zero-point vibrational energy (Hartree): 0.120772
Internal energy at 0 K (Hartree): -362.614731
Internal energy at 298.15 K (Hartree): -362.608957
Enthalpy at 298.15 K (Hartree): -362.608013
Free energy at 298.15 K (Hartree): -362.64435
Heat capacity at 298.15 K (cal/mol K): 23.649
Atomization energy at 0 K (kcal/mol): -1495.8233237321
Atomization energy at 298.15 K (kcal/mol): -1505.53214298
Atomization enthalpy at 298.15 K (kcal/mol): -1513.829694487
Atomization free energy at 298.15 K (kcal/mol): -1394.03006877