Molecule SMILES: N#CC1C2NC2C11CN1
Rotational constants A, B, C (GHz): 2.27587, 1.7664, 1.21433
Dipole moment mu (Debye): 4.0989
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1027.3633
Zero-point vibrational energy (Hartree): 0.12557
Internal energy at 0 K (Hartree): -396.858351
Internal energy at 298.15 K (Hartree): -396.850814
Enthalpy at 298.15 K (Hartree): -396.84987
Free energy at 298.15 K (Hartree): -396.890519
Heat capacity at 298.15 K (cal/mol K): 28.888
Atomization energy at 0 K (kcal/mol): -1583.973905525
Atomization energy at 298.15 K (kcal/mol): -1593.4649791501
Atomization enthalpy at 298.15 K (kcal/mol): -1602.354899153
Atomization free energy at 298.15 K (kcal/mol): -1474.292862433