Molecule SMILES: OCC1NC(=O)NC=C1
Rotational constants A, B, C (GHz): 2.63959, 1.34889, 0.9514
Dipole moment mu (Debye): 4.007
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1199.1454
Zero-point vibrational energy (Hartree): 0.137649
Internal energy at 0 K (Hartree): -455.193627
Internal energy at 298.15 K (Hartree): -455.184939
Enthalpy at 298.15 K (Hartree): -455.183995
Free energy at 298.15 K (Hartree): -455.227901
Heat capacity at 298.15 K (cal/mol K): 31.851
Atomization energy at 0 K (kcal/mol): -1669.615078827
Atomization energy at 298.15 K (kcal/mol): -1679.271814828
Atomization enthalpy at 298.15 K (kcal/mol): -1688.754730836
Atomization free energy at 298.15 K (kcal/mol): -1554.366148378