Molecule SMILES: N=C1OC2CCC12C=O
Rotational constants A, B, C (GHz): 2.18104, 1.74978, 1.28924
Dipole moment mu (Debye): 2.5688
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1019.0661
Zero-point vibrational energy (Hartree): 0.123781
Internal energy at 0 K (Hartree): -437.874069
Internal energy at 298.15 K (Hartree): -437.866049
Enthalpy at 298.15 K (Hartree): -437.865105
Free energy at 298.15 K (Hartree): -437.907635
Heat capacity at 298.15 K (cal/mol K): 29.059
Atomization energy at 0 K (kcal/mol): -1618.0363490631
Atomization energy at 298.15 K (kcal/mol): -1627.224335841
Atomization enthalpy at 298.15 K (kcal/mol): -1636.114255844
Atomization free energy at 298.15 K (kcal/mol): -1509.336730047