Molecule SMILES: CC1(C#N)C2NC2C1O
Rotational constants A, B, C (GHz): 2.5418, 1.43551, 1.32575
Dipole moment mu (Debye): 4.4821
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1041.0947
Zero-point vibrational energy (Hartree): 0.136059
Internal energy at 0 K (Hartree): -417.975606
Internal energy at 298.15 K (Hartree): -417.967234
Enthalpy at 298.15 K (Hartree): -417.96629
Free energy at 298.15 K (Hartree): -418.00832
Heat capacity at 298.15 K (cal/mol K): 31.88
Atomization energy at 0 K (kcal/mol): -1669.480791901
Atomization energy at 298.15 K (kcal/mol): -1679.3364482551
Atomization enthalpy at 298.15 K (kcal/mol): -1688.819364263
Atomization free energy at 298.15 K (kcal/mol): -1553.5089710841