Molecule SMILES: CC1(N)C2NC2C1C#N
Rotational constants A, B, C (GHz): 2.26142, 1.60394, 1.28421
Dipole moment mu (Debye): 5.0364
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1058.8335
Zero-point vibrational energy (Hartree): 0.14803
Internal energy at 0 K (Hartree): -398.0918
Internal energy at 298.15 K (Hartree): -398.083184
Enthalpy at 298.15 K (Hartree): -398.08224
Free energy at 298.15 K (Hartree): -398.124625
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -1730.122634152
Atomization energy at 298.15 K (kcal/mol): -1740.7137310541
Atomization enthalpy at 298.15 K (kcal/mol): -1750.789643067
Atomization free energy at 298.15 K (kcal/mol): -1607.482902701