Molecule SMILES: N=C1CC2(CCC2)O1
Rotational constants A, B, C (GHz): 5.87029, 1.34322, 1.33358
Dipole moment mu (Debye): 2.9535
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 975.2872
Zero-point vibrational energy (Hartree): 0.142931
Internal energy at 0 K (Hartree): -363.858997
Internal energy at 298.15 K (Hartree): -363.851908
Enthalpy at 298.15 K (Hartree): -363.850964
Free energy at 298.15 K (Hartree): -363.890462
Heat capacity at 298.15 K (cal/mol K): 27.378
Atomization energy at 0 K (kcal/mol): -1648.759817212
Atomization energy at 298.15 K (kcal/mol): -1659.420567613
Atomization enthalpy at 298.15 K (kcal/mol): -1668.90411113
Atomization free energy at 298.15 K (kcal/mol): -1534.753982092