Molecule SMILES: N=C1CNCCO1
Rotational constants A, B, C (GHz): 4.71747, 2.61696, 1.80529
Dipole moment mu (Debye): 2.9432
Isotropic polarizability alpha (Bohr^3): 58.62
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 694.2673
Zero-point vibrational energy (Hartree): 0.128248
Internal energy at 0 K (Hartree): -341.83678
Internal energy at 298.15 K (Hartree): -341.830553
Enthalpy at 298.15 K (Hartree): -341.829608
Free energy at 298.15 K (Hartree): -341.866969
Heat capacity at 298.15 K (cal/mol K): 23.356
Atomization energy at 0 K (kcal/mol): -1390.062329363
Atomization energy at 298.15 K (kcal/mol): -1399.485632016
Atomization enthalpy at 298.15 K (kcal/mol): -1407.783183523
Atomization free energy at 298.15 K (kcal/mol): -1290.760285131