Molecule SMILES: O=CC1C2NC2C1C#N
Rotational constants A, B, C (GHz): 2.05344, 1.69584, 1.10953
Dipole moment mu (Debye): 6.2312
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1076.7515
Zero-point vibrational energy (Hartree): 0.112504
Internal energy at 0 K (Hartree): -416.7724
Internal energy at 298.15 K (Hartree): -416.764437
Enthalpy at 298.15 K (Hartree): -416.763493
Free energy at 298.15 K (Hartree): -416.80578
Heat capacity at 298.15 K (cal/mol K): 28.722
Atomization energy at 0 K (kcal/mol): -1542.309817961
Atomization energy at 298.15 K (kcal/mol): -1550.6450200081
Atomization enthalpy at 298.15 K (kcal/mol): -1558.941944006
Atomization free energy at 298.15 K (kcal/mol): -1440.1268799101