Molecule SMILES: N=C(NC=O)C1CCO1
Rotational constants A, B, C (GHz): 3.65174, 0.99752, 0.86273
Dipole moment mu (Debye): 5.8086
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1330.9471
Zero-point vibrational energy (Hartree): 0.136325
Internal energy at 0 K (Hartree): -455.14639
Internal energy at 298.15 K (Hartree): -455.137647
Enthalpy at 298.15 K (Hartree): -455.136703
Free energy at 298.15 K (Hartree): -455.18163
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1639.973436194
Atomization energy at 298.15 K (kcal/mol): -1649.5956592
Atomization enthalpy at 298.15 K (kcal/mol): -1659.078575208
Atomization free energy at 298.15 K (kcal/mol): -1525.330679439