Molecule SMILES: O=C1NC(CC#N)CO1
Rotational constants A, B, C (GHz): 3.23984, 1.12276, 0.91302
Dipole moment mu (Debye): 4.932
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1216.4922
Zero-point vibrational energy (Hartree): 0.114333
Internal energy at 0 K (Hartree): -454.009593
Internal energy at 298.15 K (Hartree): -454.001649
Enthalpy at 298.15 K (Hartree): -454.000704
Free energy at 298.15 K (Hartree): -454.043019
Heat capacity at 298.15 K (cal/mol K): 28.501
Atomization energy at 0 K (kcal/mol): -1554.474707435
Atomization energy at 298.15 K (kcal/mol): -1562.821204644
Atomization enthalpy at 298.15 K (kcal/mol): -1571.117501133
Atomization free energy at 298.15 K (kcal/mol): -1452.064611126