Molecule SMILES: O=C1NCC1CN1CC1
Rotational constants A, B, C (GHz): 3.93136, 0.91034, 0.78365
Dipole moment mu (Debye): 3.7914
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1444.8717
Zero-point vibrational energy (Hartree): 0.159607
Internal energy at 0 K (Hartree): -419.191397
Internal energy at 298.15 K (Hartree): -419.182573
Enthalpy at 298.15 K (Hartree): -419.181629
Free energy at 298.15 K (Hartree): -419.226023
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -1804.548966606
Atomization energy at 298.15 K (kcal/mol): -1815.8980943801
Atomization enthalpy at 298.15 K (kcal/mol): -1826.567002398
Atomization free energy at 298.15 K (kcal/mol): -1676.405981225