Molecule SMILES: N=C1NCCOC1C#N
Rotational constants A, B, C (GHz): 1.96899, 1.85516, 1.31543
Dipole moment mu (Debye): 5.1169
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1018.3504
Zero-point vibrational energy (Hartree): 0.126241
Internal energy at 0 K (Hartree): -434.072581
Internal energy at 298.15 K (Hartree): -434.064354
Enthalpy at 298.15 K (Hartree): -434.06341
Free energy at 298.15 K (Hartree): -434.105951
Heat capacity at 298.15 K (cal/mol K): 29.93
Atomization energy at 0 K (kcal/mol): -1581.729305832
Atomization energy at 298.15 K (kcal/mol): -1590.786770738
Atomization enthalpy at 298.15 K (kcal/mol): -1599.676690741
Atomization free energy at 298.15 K (kcal/mol): -1472.546504886