Molecule SMILES: NC(=O)C1COC=NC1
Rotational constants A, B, C (GHz): 3.58196, 1.09423, 0.99446
Dipole moment mu (Debye): 3.7062
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1202.8438
Zero-point vibrational energy (Hartree): 0.137842
Internal energy at 0 K (Hartree): -455.190397
Internal energy at 298.15 K (Hartree): -455.181851
Enthalpy at 298.15 K (Hartree): -455.180907
Free energy at 298.15 K (Hartree): -455.224543
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1667.5882247571
Atomization energy at 298.15 K (kcal/mol): -1677.334067036
Atomization enthalpy at 298.15 K (kcal/mol): -1686.816983044
Atomization free energy at 298.15 K (kcal/mol): -1552.258973156