Molecule SMILES: N#CC1NC2C3CC2C13
Rotational constants A, B, C (GHz): 4.15009, 1.30788, 1.18878
Dipole moment mu (Debye): 4.8773
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1048.4853
Zero-point vibrational energy (Hartree): 0.139393
Internal energy at 0 K (Hartree): -380.832207
Internal energy at 298.15 K (Hartree): -380.825522
Enthalpy at 298.15 K (Hartree): -380.824578
Free energy at 298.15 K (Hartree): -380.86341
Heat capacity at 298.15 K (cal/mol K): 26.958
Atomization energy at 0 K (kcal/mol): -1716.172481573
Atomization energy at 298.15 K (kcal/mol): -1727.087373119
Atomization enthalpy at 298.15 K (kcal/mol): -1736.570289127
Atomization free energy at 298.15 K (kcal/mol): -1599.508518329