Molecule SMILES: N=C1OCC(O1)C1CN1
Rotational constants A, B, C (GHz): 3.02283, 1.38241, 1.16515
Dipole moment mu (Debye): 3.6222
Isotropic polarizability alpha (Bohr^3): 69.0
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1084.2926
Zero-point vibrational energy (Hartree): 0.137978
Internal energy at 0 K (Hartree): -455.131976
Internal energy at 298.15 K (Hartree): -455.12413
Enthalpy at 298.15 K (Hartree): -455.123186
Free energy at 298.15 K (Hartree): -455.165446
Heat capacity at 298.15 K (cal/mol K): 28.74
Atomization energy at 0 K (kcal/mol): -1630.9285214681
Atomization energy at 298.15 K (kcal/mol): -1641.113620047
Atomization enthalpy at 298.15 K (kcal/mol): -1650.596536055
Atomization free energy at 298.15 K (kcal/mol): -1515.175073783