Molecule SMILES: OCC1(O)CNC1C#N
Rotational constants A, B, C (GHz): 2.30312, 1.33341, 1.10013
Dipole moment mu (Debye): 3.398
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1149.5162
Zero-point vibrational energy (Hartree): 0.135534
Internal energy at 0 K (Hartree): -455.121943
Internal energy at 298.15 K (Hartree): -455.112903
Enthalpy at 298.15 K (Hartree): -455.111959
Free energy at 298.15 K (Hartree): -455.155736
Heat capacity at 298.15 K (cal/mol K): 33.242
Atomization energy at 0 K (kcal/mol): -1624.632723671
Atomization energy at 298.15 K (kcal/mol): -1634.068576504
Atomization enthalpy at 298.15 K (kcal/mol): -1643.551492512
Atomization free energy at 298.15 K (kcal/mol): -1509.081961393