Molecule SMILES: OCC(=N)N1CCN=C1
Rotational constants A, B, C (GHz): 4.07772, 1.0031, 0.81737
Dipole moment mu (Debye): 1.3126
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1362.1136
Zero-point vibrational energy (Hartree): 0.148805
Internal energy at 0 K (Hartree): -435.26637
Internal energy at 298.15 K (Hartree): -435.257392
Enthalpy at 298.15 K (Hartree): -435.256448
Free energy at 298.15 K (Hartree): -435.300873
Heat capacity at 298.15 K (cal/mol K): 31.794
Atomization energy at 0 K (kcal/mol): -1702.991027519
Atomization energy at 298.15 K (kcal/mol): -1713.354338654
Atomization enthalpy at 298.15 K (kcal/mol): -1723.430250667
Atomization free energy at 298.15 K (kcal/mol): -1581.1482324981