Molecule SMILES: N#CCC12CC(C1)N2
Rotational constants A, B, C (GHz): 4.92294, 1.41295, 1.33679
Dipole moment mu (Debye): 5.1026
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 944.3547
Zero-point vibrational energy (Hartree): 0.132082
Internal energy at 0 K (Hartree): -342.729259
Internal energy at 298.15 K (Hartree): -342.722317
Enthalpy at 298.15 K (Hartree): -342.721372
Free energy at 298.15 K (Hartree): -342.760854
Heat capacity at 298.15 K (cal/mol K): 26.273
Atomization energy at 0 K (kcal/mol): -1555.419735989
Atomization energy at 298.15 K (kcal/mol): -1565.284177469
Atomization enthalpy at 298.15 K (kcal/mol): -1574.174097472
Atomization free energy at 298.15 K (kcal/mol): -1448.128874678