Molecule SMILES: CCC1NC(C#N)C1O
Rotational constants A, B, C (GHz): 3.20249, 0.99842, 0.8877
Dipole moment mu (Debye): 4.671
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1367.2878
Zero-point vibrational energy (Hartree): 0.158985
Internal energy at 0 K (Hartree): -419.196593
Internal energy at 298.15 K (Hartree): -419.187098
Enthalpy at 298.15 K (Hartree): -419.186154
Free energy at 298.15 K (Hartree): -419.231547
Heat capacity at 298.15 K (cal/mol K): 34.431
Atomization energy at 0 K (kcal/mol): -1807.80950337
Atomization energy at 298.15 K (kcal/mol): -1818.737572605
Atomization enthalpy at 298.15 K (kcal/mol): -1829.406480623
Atomization free energy at 298.15 K (kcal/mol): -1679.872340941