Molecule SMILES: N#CC1C2CN3C2CC13
Rotational constants A, B, C (GHz): 3.62853, 1.52949, 1.3423
Dipole moment mu (Debye): 4.0632
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 964.4395
Zero-point vibrational energy (Hartree): 0.13952
Internal energy at 0 K (Hartree): -380.829698
Internal energy at 298.15 K (Hartree): -380.823236
Enthalpy at 298.15 K (Hartree): -380.822292
Free energy at 298.15 K (Hartree): -380.860475
Heat capacity at 298.15 K (cal/mol K): 26.467
Atomization energy at 0 K (kcal/mol): -1714.598061492
Atomization energy at 298.15 K (kcal/mol): -1725.6528875451
Atomization enthalpy at 298.15 K (kcal/mol): -1735.135803553
Atomization free energy at 298.15 K (kcal/mol): -1597.666779414