Molecule SMILES: CC1NC11CCC2NC12
Rotational constants A, B, C (GHz): 3.28296, 1.24137, 1.14748
Dipole moment mu (Debye): 2.0178
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1182.1901
Zero-point vibrational energy (Hartree): 0.18482
Internal energy at 0 K (Hartree): -383.237745
Internal energy at 298.15 K (Hartree): -383.229546
Enthalpy at 298.15 K (Hartree): -383.228602
Free energy at 298.15 K (Hartree): -383.270283
Heat capacity at 298.15 K (cal/mol K): 32.635
Atomization energy at 0 K (kcal/mol): -1969.9659865871
Atomization energy at 298.15 K (kcal/mol): -1983.4850404831
Atomization enthalpy at 298.15 K (kcal/mol): -1995.339940511
Atomization free energy at 298.15 K (kcal/mol): -1827.397824314