Molecule SMILES: N#CC12C3CC1CC23
Rotational constants A, B, C (GHz): 4.43476, 1.75627, 1.65072
Dipole moment mu (Debye): 4.425
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 818.2881
Zero-point vibrational energy (Hartree): 0.12141
Internal energy at 0 K (Hartree): -325.495233
Internal energy at 298.15 K (Hartree): -325.489131
Enthalpy at 298.15 K (Hartree): -325.488187
Free energy at 298.15 K (Hartree): -325.525402
Heat capacity at 298.15 K (cal/mol K): 24.119
Atomization energy at 0 K (kcal/mol): -1557.513106013
Atomization energy at 298.15 K (kcal/mol): -1567.016729818
Atomization enthalpy at 298.15 K (kcal/mol): -1575.314281325
Atomization free energy at 298.15 K (kcal/mol): -1456.321004673