Molecule SMILES: N=C1OC2CCCCC12
Rotational constants A, B, C (GHz): 2.74089, 1.5168, 1.17632
Dipole moment mu (Debye): 2.7713
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1106.0072
Zero-point vibrational energy (Hartree): 0.174306
Internal energy at 0 K (Hartree): -403.172658
Internal energy at 298.15 K (Hartree): -403.164986
Enthalpy at 298.15 K (Hartree): -403.164042
Free energy at 298.15 K (Hartree): -403.205166
Heat capacity at 298.15 K (cal/mol K): 30.269
Atomization energy at 0 K (kcal/mol): -1941.394246799
Atomization energy at 298.15 K (kcal/mol): -1954.355445194
Atomization enthalpy at 298.15 K (kcal/mol): -1965.617349217
Atomization free energy at 298.15 K (kcal/mol): -1805.544823389