Molecule SMILES: N#CC12CCN1CC=C2
Rotational constants A, B, C (GHz): 2.56576, 1.69067, 1.34189
Dipole moment mu (Debye): 4.8051
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1000.2904
Zero-point vibrational energy (Hartree): 0.138055
Internal energy at 0 K (Hartree): -380.866054
Internal energy at 298.15 K (Hartree): -380.858678
Enthalpy at 298.15 K (Hartree): -380.857734
Free energy at 298.15 K (Hartree): -380.897874
Heat capacity at 298.15 K (cal/mol K): 28.669
Atomization energy at 0 K (kcal/mol): -1737.411778696
Atomization energy at 298.15 K (kcal/mol): -1747.893061523
Atomization enthalpy at 298.15 K (kcal/mol): -1757.375977531
Atomization free energy at 298.15 K (kcal/mol): -1621.134988505