Molecule SMILES: N#CC1CCC2CN1C2
Rotational constants A, B, C (GHz): 3.00372, 1.46639, 1.29539
Dipole moment mu (Debye): 4.6134
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1041.1827
Zero-point vibrational energy (Hartree): 0.162881
Internal energy at 0 K (Hartree): -382.05589
Internal energy at 298.15 K (Hartree): -382.048484
Enthalpy at 298.15 K (Hartree): -382.04754
Free energy at 298.15 K (Hartree): -382.087817
Heat capacity at 298.15 K (cal/mol K): 29.396
Atomization energy at 0 K (kcal/mol): -1856.192957306
Atomization energy at 298.15 K (kcal/mol): -1868.432520351
Atomization enthalpy at 298.15 K (kcal/mol): -1879.101428369
Atomization free energy at 298.15 K (kcal/mol): -1726.612348806