Molecule SMILES: N=C1COC(O1)C1CN1
Rotational constants A, B, C (GHz): 2.99276, 1.38083, 1.15875
Dipole moment mu (Debye): 1.8389
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1087.8349
Zero-point vibrational energy (Hartree): 0.137511
Internal energy at 0 K (Hartree): -455.123442
Internal energy at 298.15 K (Hartree): -455.115584
Enthalpy at 298.15 K (Hartree): -455.11464
Free energy at 298.15 K (Hartree): -455.156655
Heat capacity at 298.15 K (cal/mol K): 29.014
Atomization energy at 0 K (kcal/mol): -1625.5733596621
Atomization energy at 298.15 K (kcal/mol): -1635.750928133
Atomization enthalpy at 298.15 K (kcal/mol): -1645.233844141
Atomization free energy at 298.15 K (kcal/mol): -1509.658642164