Molecule SMILES: N=C1OC2CC3CCC123
Rotational constants A, B, C (GHz): 2.90066, 1.69423, 1.27872
Dipole moment mu (Debye): 2.8176
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1011.3871
Zero-point vibrational energy (Hartree): 0.149475
Internal energy at 0 K (Hartree): -401.916563
Internal energy at 298.15 K (Hartree): -401.909423
Enthalpy at 298.15 K (Hartree): -401.908479
Free energy at 298.15 K (Hartree): -401.94807
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1781.034949358
Atomization energy at 298.15 K (kcal/mol): -1792.552877053
Atomization enthalpy at 298.15 K (kcal/mol): -1802.628789066
Atomization free energy at 298.15 K (kcal/mol): -1657.928351211