Molecule SMILES: CC12CC3C1NC23C#N
Rotational constants A, B, C (GHz): 2.5232, 1.56798, 1.46163
Dipole moment mu (Debye): 4.3122
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 997.3033
Zero-point vibrational energy (Hartree): 0.136611
Internal energy at 0 K (Hartree): -380.796758
Internal energy at 298.15 K (Hartree): -380.78913
Enthalpy at 298.15 K (Hartree): -380.788186
Free energy at 298.15 K (Hartree): -380.828672
Heat capacity at 298.15 K (cal/mol K): 29.721
Atomization energy at 0 K (kcal/mol): -1693.927915032
Atomization energy at 298.15 K (kcal/mol): -1704.2510655911
Atomization enthalpy at 298.15 K (kcal/mol): -1713.733981599
Atomization free energy at 298.15 K (kcal/mol): -1577.710110687