Molecule SMILES: CC(C#N)C1(O)CC1C
Rotational constants A, B, C (GHz): 2.03306, 1.41211, 1.10645
Dipole moment mu (Debye): 4.841
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1218.8021
Zero-point vibrational energy (Hartree): 0.168602
Internal energy at 0 K (Hartree): -403.153757
Internal energy at 298.15 K (Hartree): -403.143636
Enthalpy at 298.15 K (Hartree): -403.142692
Free energy at 298.15 K (Hartree): -403.188544
Heat capacity at 298.15 K (cal/mol K): 37.345
Atomization energy at 0 K (kcal/mol): -1929.53369919
Atomization energy at 298.15 K (kcal/mol): -1940.9581280441
Atomization enthalpy at 298.15 K (kcal/mol): -1952.220032067
Atomization free energy at 298.15 K (kcal/mol): -1795.114368791