Molecule SMILES: N#CC1OC2CC1C2
Rotational constants A, B, C (GHz): 4.86899, 1.6929, 1.62214
Dipole moment mu (Debye): 4.5637
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 817.1569
Zero-point vibrational energy (Hartree): 0.121053
Internal energy at 0 K (Hartree): -362.648976
Internal energy at 298.15 K (Hartree): -362.642795
Enthalpy at 298.15 K (Hartree): -362.641851
Free energy at 298.15 K (Hartree): -362.679289
Heat capacity at 298.15 K (cal/mol K): 24.23
Atomization energy at 0 K (kcal/mol): -1517.312369437
Atomization energy at 298.15 K (kcal/mol): -1526.765792522
Atomization enthalpy at 298.15 K (kcal/mol): -1535.063344029
Atomization free energy at 298.15 K (kcal/mol): -1415.954605721