Molecule SMILES: N#CC1N=CN2CCC12
Rotational constants A, B, C (GHz): 3.07069, 1.55752, 1.20128
Dipole moment mu (Debye): 4.6077
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1014.218
Zero-point vibrational energy (Hartree): 0.127318
Internal energy at 0 K (Hartree): -396.927013
Internal energy at 298.15 K (Hartree): -396.919807
Enthalpy at 298.15 K (Hartree): -396.918863
Free energy at 298.15 K (Hartree): -396.959125
Heat capacity at 298.15 K (cal/mol K): 27.061
Atomization energy at 0 K (kcal/mol): -1627.059928483
Atomization energy at 298.15 K (kcal/mol): -1636.758707587
Atomization enthalpy at 298.15 K (kcal/mol): -1645.64862759
Atomization free energy at 298.15 K (kcal/mol): -1517.343744887