Molecule SMILES: N=CN1CCCOC1=O
Rotational constants A, B, C (GHz): 2.5988, 1.56442, 1.01412
Dipole moment mu (Debye): 3.355
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1134.3518
Zero-point vibrational energy (Hartree): 0.138723
Internal energy at 0 K (Hartree): -455.200782
Internal energy at 298.15 K (Hartree): -455.192884
Enthalpy at 298.15 K (Hartree): -455.19194
Free energy at 298.15 K (Hartree): -455.233647
Heat capacity at 298.15 K (cal/mol K): 29.267
Atomization energy at 0 K (kcal/mol): -1674.104905722
Atomization energy at 298.15 K (kcal/mol): -1684.257373833
Atomization enthalpy at 298.15 K (kcal/mol): -1693.740289841
Atomization free energy at 298.15 K (kcal/mol): -1557.971815092