Molecule SMILES: N#CC12CC3=CCN1C23
Rotational constants A, B, C (GHz): 3.99967, 1.45775, 1.24903
Dipole moment mu (Debye): 4.5338
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 975.6507
Zero-point vibrational energy (Hartree): 0.113312
Internal energy at 0 K (Hartree): -379.553882
Internal energy at 298.15 K (Hartree): -379.547072
Enthalpy at 298.15 K (Hartree): -379.546128
Free energy at 298.15 K (Hartree): -379.584916
Heat capacity at 298.15 K (cal/mol K): 26.978
Atomization energy at 0 K (kcal/mol): -1541.863659062
Atomization energy at 298.15 K (kcal/mol): -1550.9230064951
Atomization enthalpy at 298.15 K (kcal/mol): -1559.219930493
Atomization free energy at 298.15 K (kcal/mol): -1438.4646085691