Molecule SMILES: N#CC1=CC2NC2CC1
Rotational constants A, B, C (GHz): 3.90401, 1.17293, 0.99221
Dipole moment mu (Debye): 5.585
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1174.8077
Zero-point vibrational energy (Hartree): 0.139152
Internal energy at 0 K (Hartree): -380.881729
Internal energy at 298.15 K (Hartree): -380.87432
Enthalpy at 298.15 K (Hartree): -380.873376
Free energy at 298.15 K (Hartree): -380.913623
Heat capacity at 298.15 K (cal/mol K): 28.919
Atomization energy at 0 K (kcal/mol): -1747.247982271
Atomization energy at 298.15 K (kcal/mol): -1757.7085573011
Atomization enthalpy at 298.15 K (kcal/mol): -1767.191473309
Atomization free energy at 298.15 K (kcal/mol): -1631.017627746