Molecule SMILES: N#CC12CC1N1CC2C1
Rotational constants A, B, C (GHz): 3.43509, 1.53508, 1.33239
Dipole moment mu (Debye): 3.5907
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 974.3869
Zero-point vibrational energy (Hartree): 0.139275
Internal energy at 0 K (Hartree): -380.816212
Internal energy at 298.15 K (Hartree): -380.809565
Enthalpy at 298.15 K (Hartree): -380.808621
Free energy at 298.15 K (Hartree): -380.847136
Heat capacity at 298.15 K (cal/mol K): 27.334
Atomization energy at 0 K (kcal/mol): -1706.135475118
Atomization energy at 298.15 K (kcal/mol): -1717.0742120061
Atomization enthalpy at 298.15 K (kcal/mol): -1726.557128014
Atomization free energy at 298.15 K (kcal/mol): -1589.296436863