Molecule SMILES: O=C1CC2NC2CCN1
Rotational constants A, B, C (GHz): 2.65989, 1.51095, 1.04559
Dipole moment mu (Debye): 4.0115
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1137.4509
Zero-point vibrational energy (Hartree): 0.162983
Internal energy at 0 K (Hartree): -419.221224
Internal energy at 298.15 K (Hartree): -419.213396
Enthalpy at 298.15 K (Hartree): -419.212452
Free energy at 298.15 K (Hartree): -419.253798
Heat capacity at 298.15 K (cal/mol K): 30.5
Atomization energy at 0 K (kcal/mol): -1823.265677549
Atomization energy at 298.15 K (kcal/mol): -1835.239804287
Atomization enthalpy at 298.15 K (kcal/mol): -1845.908712305
Atomization free energy at 298.15 K (kcal/mol): -1693.8350437