Molecule SMILES: C1C(CN1CC#N)O
Rotational constants A, B, C (GHz): 5.4502, 1.09208, 0.99875
Dipole moment mu (Debye): 3.4963
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1140.7294
Zero-point vibrational energy (Hartree): 0.130464
Internal energy at 0 K (Hartree): -379.896354
Internal energy at 298.15 K (Hartree): -379.888449
Enthalpy at 298.15 K (Hartree): -379.887505
Free energy at 298.15 K (Hartree): -379.929147
Heat capacity at 298.15 K (cal/mol K): 28.507
Atomization energy at 0 K (kcal/mol): -1523.597499581
Atomization energy at 298.15 K (kcal/mol): -1532.857022385
Atomization enthalpy at 298.15 K (kcal/mol): -1541.747569897
Atomization free energy at 298.15 K (kcal/mol): -1416.80237038