Molecule SMILES: N=C1OC2(CC2)C2CC12
Rotational constants A, B, C (GHz): 2.91439, 1.59212, 1.20527
Dipole moment mu (Debye): 3.1732
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1055.908
Zero-point vibrational energy (Hartree): 0.148931
Internal energy at 0 K (Hartree): -401.943305
Internal energy at 298.15 K (Hartree): -401.935922
Enthalpy at 298.15 K (Hartree): -401.934978
Free energy at 298.15 K (Hartree): -401.975049
Heat capacity at 298.15 K (cal/mol K): 29.817
Atomization energy at 0 K (kcal/mol): -1797.815795036
Atomization energy at 298.15 K (kcal/mol): -1809.181238044
Atomization enthalpy at 298.15 K (kcal/mol): -1819.257150057
Atomization free energy at 298.15 K (kcal/mol): -1674.857916522