Molecule SMILES: N#CCOC1C2CC1O2
Rotational constants A, B, C (GHz): 3.47018, 1.14801, 1.01205
Dipole moment mu (Debye): 3.0046
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1168.8444
Zero-point vibrational energy (Hartree): 0.123612
Internal energy at 0 K (Hartree): -437.804592
Internal energy at 298.15 K (Hartree): -437.796736
Enthalpy at 298.15 K (Hartree): -437.795792
Free energy at 298.15 K (Hartree): -437.838189
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1574.4389062701
Atomization energy at 298.15 K (kcal/mol): -1583.729804524
Atomization enthalpy at 298.15 K (kcal/mol): -1592.619724527
Atomization free energy at 298.15 K (kcal/mol): -1465.758740033