Molecule SMILES: N#CC12CC1CC21CN1
Rotational constants A, B, C (GHz): 2.28914, 1.77539, 1.22191
Dipole moment mu (Debye): 3.8082
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1040.7123
Zero-point vibrational energy (Hartree): 0.137145
Internal energy at 0 K (Hartree): -380.829304
Internal energy at 298.15 K (Hartree): -380.8216
Enthalpy at 298.15 K (Hartree): -380.820656
Free energy at 298.15 K (Hartree): -380.861501
Heat capacity at 298.15 K (cal/mol K): 29.863
Atomization energy at 0 K (kcal/mol): -1714.350822946
Atomization energy at 298.15 K (kcal/mol): -1724.6262828211
Atomization enthalpy at 298.15 K (kcal/mol): -1734.109198829
Atomization free energy at 298.15 K (kcal/mol): -1598.310603648