Molecule SMILES: N=C(CN1CC1)OC=O
Rotational constants A, B, C (GHz): 2.51368, 1.0959, 0.84415
Dipole moment mu (Debye): 3.6224
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1355.6481
Zero-point vibrational energy (Hartree): 0.134738
Internal energy at 0 K (Hartree): -455.129652
Internal energy at 298.15 K (Hartree): -455.120613
Enthalpy at 298.15 K (Hartree): -455.119669
Free energy at 298.15 K (Hartree): -455.164653
Heat capacity at 298.15 K (cal/mol K): 31.564
Atomization energy at 0 K (kcal/mol): -1629.470190552
Atomization energy at 298.15 K (kcal/mol): -1638.906670894
Atomization enthalpy at 298.15 K (kcal/mol): -1648.389586902
Atomization free energy at 298.15 K (kcal/mol): -1514.677459146