Molecule SMILES: N=C1OCC1C1CCC1
Rotational constants A, B, C (GHz): 3.39791, 1.07498, 0.8611
Dipole moment mu (Debye): 2.4497
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1354.049
Zero-point vibrational energy (Hartree): 0.172183
Internal energy at 0 K (Hartree): -403.136943
Internal energy at 298.15 K (Hartree): -403.128514
Enthalpy at 298.15 K (Hartree): -403.127569
Free energy at 298.15 K (Hartree): -403.170878
Heat capacity at 298.15 K (cal/mol K): 31.488
Atomization energy at 0 K (kcal/mol): -1918.982762864
Atomization energy at 298.15 K (kcal/mol): -1931.468936946
Atomization enthalpy at 298.15 K (kcal/mol): -1942.73021346
Atomization free energy at 298.15 K (kcal/mol): -1784.028794797