Molecule SMILES: N#CC1(CNC1)C1CO1
Rotational constants A, B, C (GHz): 2.17397, 1.60664, 1.13007
Dipole moment mu (Debye): 3.4312
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1101.1427
Zero-point vibrational energy (Hartree): 0.136647
Internal energy at 0 K (Hartree): -417.963744
Internal energy at 298.15 K (Hartree): -417.955425
Enthalpy at 298.15 K (Hartree): -417.954481
Free energy at 298.15 K (Hartree): -417.997156
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1662.037280143
Atomization energy at 298.15 K (kcal/mol): -1671.926194474
Atomization enthalpy at 298.15 K (kcal/mol): -1681.409110482
Atomization free energy at 298.15 K (kcal/mol): -1546.503460608