Molecule SMILES: OCC1NC1C1CN1
Rotational constants A, B, C (GHz): 4.26474, 1.27756, 1.15746
Dipole moment mu (Debye): 3.2043
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1073.1155
Zero-point vibrational energy (Hartree): 0.155397
Internal energy at 0 K (Hartree): -381.056178
Internal energy at 298.15 K (Hartree): -381.048131
Enthalpy at 298.15 K (Hartree): -381.047187
Free energy at 298.15 K (Hartree): -381.089098
Heat capacity at 298.15 K (cal/mol K): 29.654
Atomization energy at 0 K (kcal/mol): -1623.545878083
Atomization energy at 298.15 K (kcal/mol): -1634.493400097
Atomization enthalpy at 298.15 K (kcal/mol): -1644.569939619
Atomization free energy at 298.15 K (kcal/mol): -1503.459480753