Molecule SMILES: N#CCN1CC2OC2C1
Rotational constants A, B, C (GHz): 4.02527, 1.08451, 1.02146
Dipole moment mu (Debye): 4.487
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1177.1579
Zero-point vibrational energy (Hartree): 0.137242
Internal energy at 0 K (Hartree): -417.989161
Internal energy at 298.15 K (Hartree): -417.98139
Enthalpy at 298.15 K (Hartree): -417.980446
Free energy at 298.15 K (Hartree): -418.022091
Heat capacity at 298.15 K (cal/mol K): 29.044
Atomization energy at 0 K (kcal/mol): -1677.986676396
Atomization energy at 298.15 K (kcal/mol): -1688.219465659
Atomization enthalpy at 298.15 K (kcal/mol): -1697.702381667
Atomization free energy at 298.15 K (kcal/mol): -1562.150397523