Molecule SMILES: N#CC1(CO1)C1CC1
Rotational constants A, B, C (GHz): 3.37122, 1.80168, 1.35873
Dipole moment mu (Debye): 3.9039
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2953
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 908.1217
Zero-point vibrational energy (Hartree): 0.118427
Internal energy at 0 K (Hartree): -362.634998
Internal energy at 298.15 K (Hartree): -362.627577
Enthalpy at 298.15 K (Hartree): -362.626632
Free energy at 298.15 K (Hartree): -362.666891
Heat capacity at 298.15 K (cal/mol K): 27.334
Atomization energy at 0 K (kcal/mol): -1508.541048635
Atomization energy at 298.15 K (kcal/mol): -1517.21636056
Atomization enthalpy at 298.15 K (kcal/mol): -1525.513284558
Atomization free energy at 298.15 K (kcal/mol): -1408.174749139