Molecule SMILES: O=CC1NC2CC12C#N
Rotational constants A, B, C (GHz): 2.21245, 1.49664, 1.04877
Dipole moment mu (Debye): 4.8494
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1122.4778
Zero-point vibrational energy (Hartree): 0.112239
Internal energy at 0 K (Hartree): -416.773123
Internal energy at 298.15 K (Hartree): -416.765043
Enthalpy at 298.15 K (Hartree): -416.764099
Free energy at 298.15 K (Hartree): -416.806668
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1542.763506968
Atomization energy at 298.15 K (kcal/mol): -1551.025290462
Atomization enthalpy at 298.15 K (kcal/mol): -1559.32221446
Atomization free energy at 298.15 K (kcal/mol): -1440.684107902